5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

C35H25N7O7S — CID 136917449

About 5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 136917449) has the molecular formula C35H25N7O7S and a molecular weight of 687.69 g/mol. Its IUPAC name is 5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• PubChem CID: 136917449
• Molecular Formula: C35H25N7O7S
• Molecular Weight: 687.69 g/mol
• Exact Mass: 687.15
• IUPAC Name: 5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• SMILES: Nc1c(/N=N/c2ccccc2)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c(O)c12
• InChI: InChI=1S/C35H25N7O7S/c36-33-29(42-38-22-4-2-1-3-5-22)19-31(50(47,48)49)26-15-16-28(34(44)32(26)33)41-39-24-12-8-21(9-13-24)20-6-10-23(11-7-20)37-40-25-14-17-30(43)27(18-25)35(45)46/h1-19,43-44H,36H2,(H,45,46)(H,47,48,49)/b40-37+,41-39+,42-38+
• InChIKey: XJVHNDKZRXZSGS-FZNYSNJJSA-N
• XLogP: 9.69
• TPSA: 232.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.69
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 136917449) is 5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is Nc1c(/N=N/c2ccccc2)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c(O)c12.

What is the InChIKey of 5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The InChIKey is XJVHNDKZRXZSGS-FZNYSNJJSA-N. The full InChI is InChI=1S/C35H25N7O7S/c36-33-29(42-38-22-4-2-1-3-5-22)19-31(50(47,48)49)26-15-16-28(34(44)32(26)33)41-39-24-12-8-21(9-13-24)20-6-10-23(11-7-20)37-40-25-14-17-30(43)27(18-25)35(45)46/h1-19,43-44H,36H2,(H,45,46)(H,47,48,49)/b40-37+,41-39+,42-38+.

What are the key properties of 5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 687.69 g/mol, XLogP of 9.69, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 136917449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).