4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid

C37H27N7O15S3 — CID 136510871

IUPAC4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESO=[N+]([O-])c1ccc(/C=C/c2ccc(/N=N/c3cc(O)c(/N=N/c4c(S(=O)(=O)O)cc5cc(/N=N/c6ccc(O)cc6)ccc5c4O)cc3CO)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C37H27N7O15S3/c45-19-23-14-31(42-43-36-35(62(57,58)59)15-22-13-25(8-12-29(22)37(36)48)39-38-24-6-10-28(46)11-7-24)32(47)18-30(23)41-40-26-5-3-20(33(16-26)60(51,52)53)1-2-21-4-9-27(44(49)50)17-34(21)61(54,55)56/h1-18,45-48H,19H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)/b2-1+,39-38+,41-40+,43-42+
InChIKeyXRJKNPQGDHVEEV-KJCBYBHCSA-N
MW905.86 g/mol
LogP8.51
Rot. Bonds13

About 4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid

4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136510871) has the molecular formula C37H27N7O15S3 and a molecular weight of 905.86 g/mol. Its IUPAC name is 4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID136510871
Molecular FormulaC37H27N7O15S3
Molecular Weight905.86 g/mol
Exact Mass905.07
IUPAC Name4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESO=[N+]([O-])c1ccc(/C=C/c2ccc(/N=N/c3cc(O)c(/N=N/c4c(S(=O)(=O)O)cc5cc(/N=N/c6ccc(O)cc6)ccc5c4O)cc3CO)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C37H27N7O15S3/c45-19-23-14-31(42-43-36-35(62(57,58)59)15-22-13-25(8-12-29(22)37(36)48)39-38-24-6-10-28(46)11-7-24)32(47)18-30(23)41-40-26-5-3-20(33(16-26)60(51,52)53)1-2-21-4-9-27(44(49)50)17-34(21)61(54,55)56/h1-18,45-48H,19H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)/b2-1+,39-38+,41-40+,43-42+
InChIKeyXRJKNPQGDHVEEV-KJCBYBHCSA-N
XLogP8.51
TPSA361.33 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500905.86
LogP ≤ 58.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136632814
7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 148912942
2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid
CID 136632575
2-[2-[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid
CID 136632583
2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(phenoxyamino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid
CID 136632579
2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid
CID 118052044
disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 137140608
5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135422240
7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136880439
3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136995266
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280020

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid (CID 136510871) is 4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid is O=[N+]([O-])c1ccc(/C=C/c2ccc(/N=N/c3cc(O)c(/N=N/c4c(S(=O)(=O)O)cc5cc(/N=N/c6ccc(O)cc6)ccc5c4O)cc3CO)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is XRJKNPQGDHVEEV-KJCBYBHCSA-N. The full InChI is InChI=1S/C37H27N7O15S3/c45-19-23-14-31(42-43-36-35(62(57,58)59)15-22-13-25(8-12-29(22)37(36)48)39-38-24-6-10-28(46)11-7-24)32(47)18-30(23)41-40-26-5-3-20(33(16-26)60(51,52)53)1-2-21-4-9-27(44(49)50)17-34(21)61(54,55)56/h1-18,45-48H,19H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)/b2-1+,39-38+,41-40+,43-42+.
What are the key properties of 4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid?
4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 905.86 g/mol, XLogP of 8.51, 13 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136510871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).