2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid

C30H20N2O6S — CID 10303511

About 2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid

2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid (PubChem CID 10303511) has the molecular formula C30H20N2O6S and a molecular weight of 536.57 g/mol. Its IUPAC name is 2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid
• PubChem CID: 10303511
• Molecular Formula: C30H20N2O6S
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.10
• IUPAC Name: 2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid
• SMILES: COc1cc(-c2cccc3c2oc2ccccc23)ccc1-c1nc2c(ccc3cc(S(=O)(=O)O)cc(O)c32)[nH]1
• InChI: InChI=1S/C30H20N2O6S/c1-37-26-14-16(19-6-4-7-21-20-5-2-3-8-25(20)38-29(19)21)9-11-22(26)30-31-23-12-10-17-13-18(39(34,35)36)15-24(33)27(17)28(23)32-30/h2-15,33H,1H3,(H,31,32)(H,34,35,36)
• InChIKey: QOBXVDSMCOBMPQ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid?

The IUPAC name of 2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid (CID 10303511) is 2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid.

What is the SMILES notation for 2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid?

The canonical SMILES for 2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid is COc1cc(-c2cccc3c2oc2ccccc23)ccc1-c1nc2c(ccc3cc(S(=O)(=O)O)cc(O)c32)[nH]1.

What is the InChIKey of 2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid?

The InChIKey is QOBXVDSMCOBMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O6S/c1-37-26-14-16(19-6-4-7-21-20-5-2-3-8-25(20)38-29(19)21)9-11-22(26)30-31-23-12-10-17-13-18(39(34,35)36)15-24(33)27(17)28(23)32-30/h2-15,33H,1H3,(H,31,32)(H,34,35,36).

What are the key properties of 2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid?

2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid has a molecular weight of 536.57 g/mol, XLogP of 6.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid is sourced from PubChem (CID 10303511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).