12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine

C44H27N3O — CID 129122960

About 12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine

12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine (PubChem CID 129122960) has the molecular formula C44H27N3O and a molecular weight of 613.72 g/mol. Its IUPAC name is 12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine.

Molecular Properties

• Compound Name: 12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine
• PubChem CID: 129122960
• Molecular Formula: C44H27N3O
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.22
• IUPAC Name: 12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine
• SMILES: c1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc(-c4nc5ccccc5c5ccc6c7ccccc7oc6c45)cc3)cc2)cc1
• InChI: InChI=1S/C44H27N3O/c1-2-10-31(11-3-1)44-46-38-15-7-8-16-39(38)47(44)32-24-22-29(23-25-32)28-18-20-30(21-19-28)42-41-35(33-12-4-6-14-37(33)45-42)26-27-36-34-13-5-9-17-40(34)48-43(36)41/h1-27H
• InChIKey: JSGKLTACXOVTRV-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine?

The IUPAC name of 12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine (CID 129122960) is 12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine.

What is the SMILES notation for 12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine?

The canonical SMILES for 12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine is c1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc(-c4nc5ccccc5c5ccc6c7ccccc7oc6c45)cc3)cc2)cc1.

What is the InChIKey of 12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine?

The InChIKey is JSGKLTACXOVTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3O/c1-2-10-31(11-3-1)44-46-38-15-7-8-16-39(38)47(44)32-24-22-29(23-25-32)28-18-20-30(21-19-28)42-41-35(33-12-4-6-14-37(33)45-42)26-27-36-34-13-5-9-17-40(34)48-43(36)41/h1-27H.

What are the key properties of 12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine?

12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine has a molecular weight of 613.72 g/mol, XLogP of 11.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine is sourced from PubChem (CID 129122960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).