2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole

C47H34N2 — CID 166043045

About 2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole

2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole (PubChem CID 166043045) has the molecular formula C47H34N2 and a molecular weight of 626.80 g/mol. Its IUPAC name is 2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
• PubChem CID: 166043045
• Molecular Formula: C47H34N2
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.27
• IUPAC Name: 2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
• SMILES: CCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccc(-c4cccc(-c5ccccc5)c4)cc23)cc1
• InChI: InChI=1S/C47H34N2/c1-2-45-48-43-22-11-12-23-44(43)49(45)38-27-24-34(25-28-38)47-40-21-10-9-20-39(40)46(33-16-7-4-8-17-33)41-29-26-37(31-42(41)47)36-19-13-18-35(30-36)32-14-5-3-6-15-32/h3-31H,2H2,1H3
• InChIKey: MUTXBTBDKJCQFG-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	12.56
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-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole?

The IUPAC name of 2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole (CID 166043045) is 2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole.

What is the SMILES notation for 2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole?

The canonical SMILES for 2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole is CCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccc(-c4cccc(-c5ccccc5)c4)cc23)cc1.

What is the InChIKey of 2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole?

The InChIKey is MUTXBTBDKJCQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2/c1-2-45-48-43-22-11-12-23-44(43)49(45)38-27-24-34(25-28-38)47-40-21-10-9-20-39(40)46(33-16-7-4-8-17-33)41-29-26-37(31-42(41)47)36-19-13-18-35(30-36)32-14-5-3-6-15-32/h3-31H,2H2,1H3.

What are the key properties of 2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole?

2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 626.80 g/mol, XLogP of 12.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 166043045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).