2-[9-(6-methylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole

C46H34N2 — CID 129172755

About 2-[9-(6-methylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole

2-[9-(6-methylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole (PubChem CID 129172755) has the molecular formula C46H34N2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 2-[9-(6-methylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[9-(6-methylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole
• PubChem CID: 129172755
• Molecular Formula: C46H34N2
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.27
• IUPAC Name: 2-[9-(6-methylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole
• SMILES: CC1C=CC=CC1c1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc12
• InChI: InChI=1S/C46H34N2/c1-31-14-8-9-19-37(31)45-39-21-11-10-20-38(39)44(34-26-24-33(25-27-34)32-15-4-2-5-16-32)40-29-28-35(30-41(40)45)46-47-42-22-12-13-23-43(42)48(46)36-17-6-3-7-18-36/h2-31,37H,1H3
• InChIKey: JWZJVBNXZBZXCV-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	12.18
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-[9-(6-methylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole?

The IUPAC name of 2-[9-(6-methylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole (CID 129172755) is 2-[9-(6-methylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[9-(6-methylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[9-(6-methylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole is CC1C=CC=CC1c1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc12.

What is the InChIKey of 2-[9-(6-methylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole?

The InChIKey is JWZJVBNXZBZXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2/c1-31-14-8-9-19-37(31)45-39-21-11-10-20-38(39)44(34-26-24-33(25-27-34)32-15-4-2-5-16-32)40-29-28-35(30-41(40)45)46-47-42-22-12-13-23-43(42)48(46)36-17-6-3-7-18-36/h2-31,37H,1H3.

What are the key properties of 2-[9-(6-methylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole?

2-[9-(6-methylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole has a molecular weight of 614.79 g/mol, XLogP of 12.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(6-methylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 129172755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).