3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid

C33H26N4O4S — CID 20643420

About 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid

3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid (PubChem CID 20643420) has the molecular formula C33H26N4O4S and a molecular weight of 574.66 g/mol. Its IUPAC name is 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid.

Molecular Properties

• Compound Name: 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid
• PubChem CID: 20643420
• Molecular Formula: C33H26N4O4S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.17
• IUPAC Name: 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid
• SMILES: Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1
• InChI: InChI=1S/C33H26N4O4S/c1-22-12-14-26-28(18-22)36(20-23-8-4-2-5-9-23)32(34-26)30-16-17-31(41-30)33-35-27-15-13-25(42(38,39)40)19-29(27)37(33)21-24-10-6-3-7-11-24/h2-19H,20-21H2,1H3,(H,38,39,40)
• InChIKey: OZCDTIDWEZJNLE-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 103.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid?

The IUPAC name of 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid (CID 20643420) is 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid.

What is the SMILES notation for 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid?

The canonical SMILES for 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid is Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1.

What is the InChIKey of 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid?

The InChIKey is OZCDTIDWEZJNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O4S/c1-22-12-14-26-28(18-22)36(20-23-8-4-2-5-9-23)32(34-26)30-16-17-31(41-30)33-35-27-15-13-25(42(38,39)40)19-29(27)37(33)21-24-10-6-3-7-11-24/h2-19H,20-21H2,1H3,(H,38,39,40).

What are the key properties of 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid?

3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid has a molecular weight of 574.66 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid is sourced from PubChem (CID 20643420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).