NP-MRD: Showing NP-Card for 4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-3-yl]-2,6-dibromophenol (NP0329042)

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Record Information

Version

1.0

Created at

2022-09-12 13:03:05 UTC

Updated at

2022-09-12 13:03:05 UTC

NP-MRD ID

NP0329042

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-3-yl]-2,6-dibromophenol

Description

4-[2,5-Bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]-1H-pyrrol-3-yl]-2,6-dibromophenol belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups. 4-[2,5-Bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]-1H-pyrrol-3-yl]-2,6-dibromophenol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517342D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004171517342D          

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    3.6603   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    1.3841    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0033    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229    1.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886    0.4336    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -3.8961    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615   -5.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745   -5.5277    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -5.5277    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -5.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -3.8900    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -1.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    0.5978    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    1.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    1.5162    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 20  1  0  0  0  0
  9 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 32 40  1  0  0  0  0
 31 41  2  0  0  0  0
  8 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 44 52  1  0  0  0  0
  5 53  1  0  0  0  0
 53 54  2  0  0  0  0
  2 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329042

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(CCN2C(C(=O)C3=CC(Br)=C(O)C(Br)=C3)=C(C(=C2C(=O)C2=CC(Br)=C(O)C(Br)=C2)C2=CC(Br)=C(O)C(Br)=C2)C2=CC(Br)=C(O)C(Br)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H21Br8NO7/c39-21-7-16(8-22(40)35(21)51)29-30(17-9-23(41)36(52)24(42)10-17)32(34(50)19-13-27(45)38(54)28(46)14-19)47(6-5-15-1-3-20(48)4-2-15)31(29)33(49)18-11-25(43)37(53)26(44)12-18/h1-4,7-14,48,51-54H,5-6H2

> <INCHI_KEY>
JVGHQJALYAGKAZ-UHFFFAOYSA-N

> <FORMULA>
C38H21Br8NO7

> <MOLECULAR_WEIGHT>
1242.818

> <EXACT_MASS>
1234.478506

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
91.9185238075066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]-1H-pyrrol-3-yl]-2,6-dibromophenol

> <ALOGPS_LOGP>
8.03

> <JCHEM_LOGP>
13.975293757

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.928487446304145

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.362885822404767

> <JCHEM_PKA_STRONGEST_BASIC>
-6.248816311818886

> <JCHEM_POLAR_SURFACE_AREA>
140.22

> <JCHEM_REFRACTIVITY>
237.14639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-3-yl]-2,6-dibromophenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       5.246   6.124   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.469   3.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.815   0.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.742  -1.003   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.802  -2.425   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.667  -2.964   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.239  -3.299   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.833  -1.348   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.688  -0.317   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.008   1.189   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0       4.866   2.584   0.000  0.00  0.00          Br+0
HETATM   16  C   UNK     0       7.473   1.665   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.003   2.432   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.617   0.634   0.000  0.00  0.00           C+0
HETATM   19 Br   UNK     0      10.245   0.809   0.000  0.00  0.00          Br+0
HETATM   20  C   UNK     0       8.297  -0.872   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.477  -6.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.009  -5.880   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.914  -7.126   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0       9.519  -7.273   0.000  0.00  0.00          Br+0
HETATM   26  C   UNK     0       7.287  -8.532   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.328  -9.759   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.756  -8.693   0.000  0.00  0.00           C+0
HETATM   29 Br   UNK     0       5.739 -10.318   0.000  0.00  0.00          Br+0
HETATM   30  C   UNK     0       4.851  -7.448   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.127  -6.041   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.753  -7.448   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.848  -8.693   0.000  0.00  0.00           C+0
HETATM   35 Br   UNK     0       1.864 -10.318   0.000  0.00  0.00          Br+0
HETATM   36  C   UNK     0       0.316  -8.532   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.726  -9.758   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.310  -7.126   0.000  0.00  0.00           C+0
HETATM   39 Br   UNK     0      -1.916  -7.261   0.000  0.00  0.00          Br+0
HETATM   40  C   UNK     0       0.595  -5.880   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.938  -2.956   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.645  -3.236   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.771  -1.348   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.693  -0.872   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.014   0.634   0.000  0.00  0.00           C+0
HETATM   47 Br   UNK     0      -2.553   1.116   0.000  0.00  0.00          Br+0
HETATM   48  C   UNK     0       0.131   1.665   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.825   2.978   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.595   1.189   0.000  0.00  0.00           C+0
HETATM   51 Br   UNK     0       1.261   2.830   0.000  0.00  0.00          Br+0
HETATM   52  C   UNK     0       1.916  -0.317   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.802   2.195   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.802   3.735   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   41                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12                                                       
CONECT   21    9   22   31                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22                                                       
CONECT   31   21   32   41                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   32                                                       
CONECT   41   31    8   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   44                                                       
CONECT   53    5   54                                                       
CONECT   54   53    2                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₂₁Br₈NO₇

Average Mass

1242.8180 Da

Monoisotopic Mass

1234.47851 Da

IUPAC Name

4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]-1H-pyrrol-3-yl]-2,6-dibromophenol

Traditional Name

4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-3-yl]-2,6-dibromophenol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CCN2C(C(=O)C3=CC(Br)=C(O)C(Br)=C3)=C(C(=C2C(=O)C2=CC(Br)=C(O)C(Br)=C2)C2=CC(Br)=C(O)C(Br)=C2)C2=CC(Br)=C(O)C(Br)=C2)C=C1

InChI Identifier

InChI=1S/C38H21Br8NO7/c39-21-7-16(8-22(40)35(21)51)29-30(17-9-23(41)36(52)24(42)10-17)32(34(50)19-13-27(45)38(54)28(46)14-19)47(6-5-15-1-3-20(48)4-2-15)31(29)33(49)18-11-25(43)37(53)26(44)12-18/h1-4,7-14,48,51-54H,5-6H2

InChI Key

JVGHQJALYAGKAZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Diphenylpyrroles

Alternative Parents

Substituents

3,4-diphenylpyrrole
Aryl-phenylketone
Benzoyl
Aryl ketone
2-halophenol
2-bromophenol
1-hydroxy-2-unsubstituted benzenoid
Bromobenzene
Halobenzene
Phenol
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Ketone
Azacycle
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organobromide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.03	ALOGPS
logP	13.98	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	140.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	237.15 m³·mol⁻¹	ChemAxon
Polarizability	91.92 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

475567

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-3-yl]-2,6-dibromophenol (NP0329042)

MOL for NP0329042 (4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-3-yl]-2,6-dibromophenol)

3D MOL for NP0329042 (4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-3-yl]-2,6-dibromophenol)

3D SDF for NP0329042 (4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-3-yl]-2,6-dibromophenol)

3D-SDF for NP0329042 (4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-3-yl]-2,6-dibromophenol)

PDB for NP0329042 (4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-3-yl]-2,6-dibromophenol)

3D PDB for NP0329042 (4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-3-yl]-2,6-dibromophenol)

SMILES for NP0329042 (4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-3-yl]-2,6-dibromophenol)

INCHI for NP0329042 (4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-3-yl]-2,6-dibromophenol)

Structure for NP0329042 (4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-3-yl]-2,6-dibromophenol)

3D Structure for NP0329042 (4-[2,5-bis(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-3-yl]-2,6-dibromophenol)