3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite

C67H51N8O10S3- — CID 161380103

About 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite

3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite (PubChem CID 161380103) has the molecular formula C67H51N8O10S3- and a molecular weight of 1224.39 g/mol. Its IUPAC name is 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite.

Molecular Properties

• Compound Name: 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite
• PubChem CID: 161380103
• Molecular Formula: C67H51N8O10S3-
• Molecular Weight: 1224.39 g/mol
• Exact Mass: 1223.29
• IUPAC Name: 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite
• SMILES: Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1.O=S([O-])Oc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)cc3)n(Cc3ccccc3)c2c1
• InChI: InChI=1S/C34H26N4O6S2.C33H26N4O4S/c39-45(40)44-27-15-17-29-31(19-27)37(21-23-7-3-1-4-8-23)33(35-29)25-11-13-26(14-12-25)34-36-30-18-16-28(46(41,42)43)20-32(30)38(34)22-24-9-5-2-6-10-24;1-22-12-14-26-28(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/h1-20H,21-22H2,(H,39,40)(H,41,42,43);2-19H,20-21H2,1H3,(H,38,39,40)/p-1
• InChIKey: RELCYDTWTYJORY-UHFFFAOYSA-M
• XLogP: 13.20
• TPSA: 242.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.39
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'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;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite?

The IUPAC name of 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite (CID 161380103) is 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite.

What is the SMILES notation for 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite?

The canonical SMILES for 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite is Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1.O=S([O-])Oc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)cc3)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;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite?

The InChIKey is RELCYDTWTYJORY-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H26N4O6S2.C33H26N4O4S/c39-45(40)44-27-15-17-29-31(19-27)37(21-23-7-3-1-4-8-23)33(35-29)25-11-13-26(14-12-25)34-36-30-18-16-28(46(41,42)43)20-32(30)38(34)22-24-9-5-2-6-10-24;1-22-12-14-26-28(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/h1-20H,21-22H2,(H,39,40)(H,41,42,43);2-19H,20-21H2,1H3,(H,38,39,40)/p-1.

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-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite?

3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite has a molecular weight of 1224.39 g/mol, XLogP of 13.20, 16 rotatable bonds, 2 hydrogen bond donors, and 16 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;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite is sourced from PubChem (CID 161380103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).