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

C46H33N3 — CID 170236117

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

2-ethyl-1-[4-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole (PubChem CID 170236117) has the molecular formula C46H33N3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 2-ethyl-1-[4-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[4-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
• PubChem CID: 170236117
• Molecular Formula: C46H33N3
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.27
• IUPAC Name: 2-ethyl-1-[4-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
• SMILES: CCc1nc2ccccc2n1-c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5cccnc5)c4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C46H33N3/c1-2-44-48-42-18-7-8-19-43(42)49(44)37-26-24-32(25-27-37)31-20-22-33(23-21-31)45-38-14-3-5-16-40(38)46(41-17-6-4-15-39(41)45)35-12-9-11-34(29-35)36-13-10-28-47-30-36/h3-30H,2H2,1H3
• InChIKey: WCOVKJRFHORYDK-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole?

The IUPAC name of 2-ethyl-1-[4-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole (CID 170236117) is 2-ethyl-1-[4-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole.

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

The canonical SMILES for 2-ethyl-1-[4-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole is CCc1nc2ccccc2n1-c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5cccnc5)c4)c4ccccc34)cc2)cc1.

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

The InChIKey is WCOVKJRFHORYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3/c1-2-44-48-42-18-7-8-19-43(42)49(44)37-26-24-32(25-27-37)31-20-22-33(23-21-31)45-38-14-3-5-16-40(38)46(41-17-6-4-15-39(41)45)35-12-9-11-34(29-35)36-13-10-28-47-30-36/h3-30H,2H2,1H3.

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

2-ethyl-1-[4-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole has a molecular weight of 627.79 g/mol, XLogP of 11.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[4-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole is sourced from PubChem (CID 170236117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).