(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

C37H28N8O6S — CID 6522978

About (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

(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 (PubChem CID 6522978) has the molecular formula C37H28N8O6S and a molecular weight of 712.75 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 6522978
• Molecular Formula: C37H28N8O6S
• Molecular Weight: 712.75 g/mol
• Exact Mass: 712.19
• IUPAC Name: (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
• SMILES: Nc1c(/N=N/c2ccc(-c3ccc(N/N=C4/C=CC(=O)C(C(=O)O)=C4)cc3)cc2)cc(S(=O)(=O)O)c(N)c1/N=N/c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C37H28N8O6S/c38-34-31(21-33(52(49,50)51)35(39)36(34)45-42-28-16-6-23(7-17-28)22-4-2-1-3-5-22)44-41-27-14-10-25(11-15-27)24-8-12-26(13-9-24)40-43-29-18-19-32(46)30(20-29)37(47)48/h1-21,40H,38-39H2,(H,47,48)(H,49,50,51)/b43-29-,44-41+,45-42+
• InChIKey: RJLQOBRDAYNVRX-PBSPSJAHSA-N
• XLogP: 8.18
• TPSA: 234.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.75
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Nc1c(/N=N/c2ccc(-c3ccc(N/N=C4/C=CC(=O)C(C(=O)O)=C4)cc3)cc2)cc(S(=O)(=O)O)c(N)c1/N=N/c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (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?

The InChIKey is RJLQOBRDAYNVRX-PBSPSJAHSA-N. The full InChI is InChI=1S/C37H28N8O6S/c38-34-31(21-33(52(49,50)51)35(39)36(34)45-42-28-16-6-23(7-17-28)22-4-2-1-3-5-22)44-41-27-14-10-25(11-15-27)24-8-12-26(13-9-24)40-43-29-18-19-32(46)30(20-29)37(47)48/h1-21,40H,38-39H2,(H,47,48)(H,49,50,51)/b43-29-,44-41+,45-42+.

What are the key properties of (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?

(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 has a molecular weight of 712.75 g/mol, XLogP of 8.18, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 6522978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).