2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole

C44H30N2 — CID 58876120

About 2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole

2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 58876120) has the molecular formula C44H30N2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
• PubChem CID: 58876120
• Molecular Formula: C44H30N2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.24
• IUPAC Name: 2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
• SMILES: Cc1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c4ccccc34)ccc2c1
• InChI: InChI=1S/C44H30N2/c1-29-19-20-33-28-34(26-25-32(33)27-29)43-38-15-7-5-13-36(38)42(37-14-6-8-16-39(37)43)30-21-23-31(24-22-30)44-45-40-17-9-10-18-41(40)46(44)35-11-3-2-4-12-35/h2-28H,1H3
• InChIKey: ZRBCVTKFYGQCHE-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	11.79
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 2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole (CID 58876120) is 2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole is Cc1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c4ccccc34)ccc2c1.

What is the InChIKey of 2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole?

The InChIKey is ZRBCVTKFYGQCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2/c1-29-19-20-33-28-34(26-25-32(33)27-29)43-38-15-7-5-13-36(38)42(37-14-6-8-16-39(37)43)30-21-23-31(24-22-30)44-45-40-17-9-10-18-41(40)46(44)35-11-3-2-4-12-35/h2-28H,1H3.

What are the key properties of 2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole?

2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 586.74 g/mol, XLogP of 11.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 58876120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).