6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid

C34H24N6O8S2 — CID 136775210

About 6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid

6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid (PubChem CID 136775210) has the molecular formula C34H24N6O8S2 and a molecular weight of 708.73 g/mol. Its IUPAC name is 6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid.

Molecular Properties

• Compound Name: 6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid
• PubChem CID: 136775210
• Molecular Formula: C34H24N6O8S2
• Molecular Weight: 708.73 g/mol
• Exact Mass: 708.11
• IUPAC Name: 6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid
• SMILES: Cc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2c(ccc3nc(-c4cccc(/N=N/c5cc(S(=O)(=O)O)c6ccccc6c5O)c4)[nH]c32)c1O
• InChI: InChI=1S/C34H24N6O8S2/c1-18-7-2-5-12-25(18)38-40-31-29(50(46,47)48)16-24-23(33(31)42)13-14-26-30(24)36-34(35-26)19-8-6-9-20(15-19)37-39-27-17-28(49(43,44)45)21-10-3-4-11-22(21)32(27)41/h2-17,41-42H,1H3,(H,35,36)(H,43,44,45)(H,46,47,48)/b39-37+,40-38+
• InChIKey: YATNMQKQXWGXJH-HVMBLDELSA-N
• XLogP: 8.58
• TPSA: 227.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.73
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid?

The IUPAC name of 6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid (CID 136775210) is 6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid.

What is the SMILES notation for 6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid?

The canonical SMILES for 6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid is Cc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2c(ccc3nc(-c4cccc(/N=N/c5cc(S(=O)(=O)O)c6ccccc6c5O)c4)[nH]c32)c1O.

What is the InChIKey of 6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid?

The InChIKey is YATNMQKQXWGXJH-HVMBLDELSA-N. The full InChI is InChI=1S/C34H24N6O8S2/c1-18-7-2-5-12-25(18)38-40-31-29(50(46,47)48)16-24-23(33(31)42)13-14-26-30(24)36-34(35-26)19-8-6-9-20(15-19)37-39-27-17-28(49(43,44)45)21-10-3-4-11-22(21)32(27)41/h2-17,41-42H,1H3,(H,35,36)(H,43,44,45)(H,46,47,48)/b39-37+,40-38+.

What are the key properties of 6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid?

6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid has a molecular weight of 708.73 g/mol, XLogP of 8.58, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid is sourced from PubChem (CID 136775210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).