2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid

C35H24N8O12S2 — CID 135968934

IUPAC2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid
SMILESNc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)cc5C(=O)O)cc4)cc3)c(O)c12
InChIInChI=1S/C35H24N8O12S2/c36-31-30-20(15-28(56(50,51)52)32(31)41-38-23-9-11-24(12-10-23)43(48)49)16-29(57(53,54)55)33(34(30)45)42-39-22-7-3-19(4-8-22)18-1-5-21(6-2-18)37-40-27-14-13-25(44)17-26(27)35(46)47/h1-17,44-45H,36H2,(H,46,47)(H,50,51,52)(H,53,54,55)/b40-37+,41-38+,42-39+
InChIKeySLEFEVNMCGIYOQ-FHJKABMISA-N
MW812.76 g/mol
LogP8.85
Rot. Bonds11

About 2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid

2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid (PubChem CID 135968934) has the molecular formula C35H24N8O12S2 and a molecular weight of 812.76 g/mol. Its IUPAC name is 2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid
PubChem CID135968934
Molecular FormulaC35H24N8O12S2
Molecular Weight812.76 g/mol
Exact Mass812.10
IUPAC Name2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid
SMILESNc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)cc5C(=O)O)cc4)cc3)c(O)c12
InChIInChI=1S/C35H24N8O12S2/c36-31-30-20(15-28(56(50,51)52)32(31)41-38-23-9-11-24(12-10-23)43(48)49)16-29(57(53,54)55)33(34(30)45)42-39-22-7-3-19(4-8-22)18-1-5-21(6-2-18)37-40-27-14-13-25(44)17-26(27)35(46)47/h1-17,44-45H,36H2,(H,46,47)(H,50,51,52)(H,53,54,55)/b40-37+,41-38+,42-39+
InChIKeySLEFEVNMCGIYOQ-FHJKABMISA-N
XLogP8.85
TPSA329.82 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500812.76
LogP ≤ 58.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

Analyze 2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid with MolForge

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Related Compounds

5-amino-4-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422069
CID 137242219
CID 137242219
ACID BLACK 41 (C.I. 20480)
CID 137228286
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 135465269
5-amino-4-hydroxy-6-[(4-nitrophenyl)diazenyl]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 136634817
sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422237
CID 170845335
CID 170845335
disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666467
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
4-amino-5-hydroxy-3-[[4-[hydroxy(oxido)amino]phenyl]diazenyl]-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135801493
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid
CID 136981116

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid?
The IUPAC name of 2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid (CID 135968934) is 2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid is Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)cc5C(=O)O)cc4)cc3)c(O)c12.
What is the InChIKey of 2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid?
The InChIKey is SLEFEVNMCGIYOQ-FHJKABMISA-N. The full InChI is InChI=1S/C35H24N8O12S2/c36-31-30-20(15-28(56(50,51)52)32(31)41-38-23-9-11-24(12-10-23)43(48)49)16-29(57(53,54)55)33(34(30)45)42-39-22-7-3-19(4-8-22)18-1-5-21(6-2-18)37-40-27-14-13-25(44)17-26(27)35(46)47/h1-17,44-45H,36H2,(H,46,47)(H,50,51,52)(H,53,54,55)/b40-37+,41-38+,42-39+.
What are the key properties of 2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid?
2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid has a molecular weight of 812.76 g/mol, XLogP of 8.85, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid is sourced from PubChem (CID 135968934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).