5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline

C56H37N8+ — CID 58161736

About 5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline

5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline (PubChem CID 58161736) has the molecular formula C56H37N8+ and a molecular weight of 821.97 g/mol. Its IUPAC name is 5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline.

Molecular Properties

• Compound Name: 5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline
• PubChem CID: 58161736
• Molecular Formula: C56H37N8+
• Molecular Weight: 821.97 g/mol
• Exact Mass: 821.31
• IUPAC Name: 5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline
• SMILES: c1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-c6[nH]c7ccccc7[n+]6-c6ccccc6)cc5)c5nc(-c6ccccn6)c(-c6ccccn6)nc45)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C56H36N8/c1-3-15-41(16-4-1)63-49-23-9-7-19-45(49)59-55(63)39-29-25-37(26-30-39)43-33-34-44(52-51(43)61-53(47-21-11-13-35-57-47)54(62-52)48-22-12-14-36-58-48)38-27-31-40(32-28-38)56-60-46-20-8-10-24-50(46)64(56)42-17-5-2-6-18-42/h1-36H/p+1
• InChIKey: HACGSMVLZDEOQW-UHFFFAOYSA-O
• XLogP: 12.52
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.97
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline?

The IUPAC name of 5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline (CID 58161736) is 5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline.

What is the SMILES notation for 5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline?

The canonical SMILES for 5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline is c1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-c6[nH]c7ccccc7[n+]6-c6ccccc6)cc5)c5nc(-c6ccccn6)c(-c6ccccn6)nc45)cc3)nc3ccccc32)cc1.

What is the InChIKey of 5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline?

The InChIKey is HACGSMVLZDEOQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H36N8/c1-3-15-41(16-4-1)63-49-23-9-7-19-45(49)59-55(63)39-29-25-37(26-30-39)43-33-34-44(52-51(43)61-53(47-21-11-13-35-57-47)54(62-52)48-22-12-14-36-58-48)38-27-31-40(32-28-38)56-60-46-20-8-10-24-50(46)64(56)42-17-5-2-6-18-42/h1-36H/p+1.

What are the key properties of 5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline?

5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline has a molecular weight of 821.97 g/mol, XLogP of 12.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline is sourced from PubChem (CID 58161736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).