5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid

C35H24N8O12S2 — CID 136917453

IUPAC5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid
SMILESNc1ccc2c(c1/N=N/c1ccc([N+](=O)[O-])cc1S(=O)(=O)O)C=C(S(=O)(=O)O)C(=NN=C1C=CC(=C3C=CC(=NNc4ccc(O)c(C(=O)O)c4)C=C3)C=C1)C2=O
InChIInChI=1S/C35H24N8O12S2/c36-27-12-11-24-25(32(27)41-40-28-13-10-23(43(48)49)16-30(28)56(50,51)52)17-31(57(53,54)55)33(34(24)45)42-38-21-7-3-19(4-8-21)18-1-5-20(6-2-18)37-39-22-9-14-29(44)26(15-22)35(46)47/h1-17,39,44H,36H2,(H,46,47)(H,50,51,52)(H,53,54,55)/b19-18-,37-20-,38-21+,41-40+,42-33?
InChIKeyQZAYBRSEHBNTGJ-VKUAZEASSA-N
MW812.75 g/mol
LogP5.48
Rot. Bonds9

About 5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid

5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid (PubChem CID 136917453) has the molecular formula C35H24N8O12S2 and a molecular weight of 812.75 g/mol. Its IUPAC name is 5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid
PubChem CID136917453
Molecular FormulaC35H24N8O12S2
Molecular Weight812.75 g/mol
Exact Mass812.10
IUPAC Name5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid
SMILESNc1ccc2c(c1/N=N/c1ccc([N+](=O)[O-])cc1S(=O)(=O)O)C=C(S(=O)(=O)O)C(=NN=C1C=CC(=C3C=CC(=NNc4ccc(O)c(C(=O)O)c4)C=C3)C=C1)C2=O
InChIInChI=1S/C35H24N8O12S2/c36-27-12-11-24-25(32(27)41-40-28-13-10-23(43(48)49)16-30(28)56(50,51)52)17-31(57(53,54)55)33(34(24)45)42-38-21-7-3-19(4-8-21)18-1-5-20(6-2-18)37-39-22-9-14-29(44)26(15-22)35(46)47/h1-17,39,44H,36H2,(H,46,47)(H,50,51,52)(H,53,54,55)/b19-18-,37-20-,38-21+,41-40+,42-33?
InChIKeyQZAYBRSEHBNTGJ-VKUAZEASSA-N
XLogP5.48
TPSA326.33 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500812.75
LogP ≤ 55.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate
CID 136917439
2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
CID 6336712
(3Z)-7-amino-4-oxo-8-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonic acid
CID 5474329
5-amino-3-[[4-[4-[2-[6-amino-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 6848751
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
CID 136597510
5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid
CID 6791221
2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid
CID 174571987
5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136609200
(3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
CID 122542894
(3Z)-3-[[4-[4-[[2,4-diamino-3-[(4-phenylphenyl)diazenyl]-5-sulfophenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6522978
3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 136855555
(6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 6337288

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid (CID 136917453) is 5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid is Nc1ccc2c(c1/N=N/c1ccc([N+](=O)[O-])cc1S(=O)(=O)O)C=C(S(=O)(=O)O)C(=NN=C1C=CC(=C3C=CC(=NNc4ccc(O)c(C(=O)O)c4)C=C3)C=C1)C2=O.
What is the InChIKey of 5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid?
The InChIKey is QZAYBRSEHBNTGJ-VKUAZEASSA-N. The full InChI is InChI=1S/C35H24N8O12S2/c36-27-12-11-24-25(32(27)41-40-28-13-10-23(43(48)49)16-30(28)56(50,51)52)17-31(57(53,54)55)33(34(24)45)42-38-21-7-3-19(4-8-21)18-1-5-20(6-2-18)37-39-22-9-14-29(44)26(15-22)35(46)47/h1-17,39,44H,36H2,(H,46,47)(H,50,51,52)(H,53,54,55)/b19-18-,37-20-,38-21+,41-40+,42-33?.
What are the key properties of 5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid?
5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid has a molecular weight of 812.75 g/mol, XLogP of 5.48, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-[[6-amino-5-[(4-nitro-2-sulfophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 136917453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).