1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole

C53H34N2 — CID 177291197

About 1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole

1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole (PubChem CID 177291197) has the molecular formula C53H34N2 and a molecular weight of 698.87 g/mol. Its IUPAC name is 1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole.

Molecular Properties

• Compound Name: 1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
• PubChem CID: 177291197
• Molecular Formula: C53H34N2
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.27
• IUPAC Name: 1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
• SMILES: c1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc4cc5c(-c6ccc7ccccc7c6)ccc(-c6ccc7ccccc7c6)c5cc4c3)cc2)cc1
• InChI: InChI=1S/C53H34N2/c1-2-12-38(13-3-1)53-54-51-16-8-9-17-52(51)55(53)46-26-24-37(25-27-46)41-20-21-42-33-49-47(43-22-18-35-10-4-6-14-39(35)30-43)28-29-48(50(49)34-45(42)32-41)44-23-19-36-11-5-7-15-40(36)31-44/h1-34H
• InChIKey: CZRYGXLICPKLAQ-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole?

The IUPAC name of 1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole (CID 177291197) is 1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole.

What is the SMILES notation for 1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole?

The canonical SMILES for 1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole is c1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc4cc5c(-c6ccc7ccccc7c6)ccc(-c6ccc7ccccc7c6)c5cc4c3)cc2)cc1.

What is the InChIKey of 1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole?

The InChIKey is CZRYGXLICPKLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2/c1-2-12-38(13-3-1)53-54-51-16-8-9-17-52(51)55(53)46-26-24-37(25-27-46)41-20-21-42-33-49-47(43-22-18-35-10-4-6-14-39(35)30-43)28-29-48(50(49)34-45(42)32-41)44-23-19-36-11-5-7-15-40(36)31-44/h1-34H.

What are the key properties of 1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole?

1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole has a molecular weight of 698.87 g/mol, XLogP of 14.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 177291197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).