4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid

C40H28N8O9S2 — CID 173472186

About 4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid

4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid (PubChem CID 173472186) has the molecular formula C40H28N8O9S2 and a molecular weight of 828.85 g/mol. Its IUPAC name is 4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid
• PubChem CID: 173472186
• Molecular Formula: C40H28N8O9S2
• Molecular Weight: 828.85 g/mol
• Exact Mass: 828.14
• IUPAC Name: 4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid
• SMILES: O=C(O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/C=C\c4ccc(/N=N/c5ccc(/N=N/c6ccc(C(=O)O)cc6)cc5)cc4S(=O)(=O)O)c(OSO)c3)cc2)cc1
• InChI: InChI=1S/C40H28N8O9S2/c49-39(50)27-5-9-29(10-6-27)41-43-31-15-19-33(20-16-31)45-47-35-13-3-25(37(23-35)57-58-53)1-2-26-4-14-36(24-38(26)59(54,55)56)48-46-34-21-17-32(18-22-34)44-42-30-11-7-28(8-12-30)40(51)52/h1-24,53H,(H,49,50)(H,51,52)(H,54,55,56)/b2-1-,43-41+,44-42+,47-45+,48-46+
• InChIKey: OEAKLYKMROXVPA-RPWUJFCPSA-N
• XLogP: 12.66
• TPSA: 257.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.85
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid?

The IUPAC name of 4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid (CID 173472186) is 4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid.

What is the SMILES notation for 4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid?

The canonical SMILES for 4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid is O=C(O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/C=C\c4ccc(/N=N/c5ccc(/N=N/c6ccc(C(=O)O)cc6)cc5)cc4S(=O)(=O)O)c(OSO)c3)cc2)cc1.

What is the InChIKey of 4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid?

The InChIKey is OEAKLYKMROXVPA-RPWUJFCPSA-N. The full InChI is InChI=1S/C40H28N8O9S2/c49-39(50)27-5-9-29(10-6-27)41-43-31-15-19-33(20-16-31)45-47-35-13-3-25(37(23-35)57-58-53)1-2-26-4-14-36(24-38(26)59(54,55)56)48-46-34-21-17-32(18-22-34)44-42-30-11-7-28(8-12-30)40(51)52/h1-24,53H,(H,49,50)(H,51,52)(H,54,55,56)/b2-1-,43-41+,44-42+,47-45+,48-46+.

What are the key properties of 4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid?

4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid has a molecular weight of 828.85 g/mol, XLogP of 12.66, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 173472186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).