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

C51H36N2 — CID 166042959

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

2-ethyl-1-[4-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole (PubChem CID 166042959) has the molecular formula C51H36N2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 2-ethyl-1-[4-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[4-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
• PubChem CID: 166042959
• Molecular Formula: C51H36N2
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.29
• IUPAC Name: 2-ethyl-1-[4-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
• SMILES: CCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3cc(-c4cccc5ccccc45)ccc23)cc1
• InChI: InChI=1S/C51H36N2/c1-2-49-52-47-21-10-11-22-48(47)53(49)40-30-27-38(28-31-40)50-43-18-8-9-19-44(43)51(37-25-23-35(24-26-37)34-13-4-3-5-14-34)46-33-39(29-32-45(46)50)42-20-12-16-36-15-6-7-17-41(36)42/h3-33H,2H2,1H3
• InChIKey: QQAGZVWXWKXQAT-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	13.72
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-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole?

The IUPAC name of 2-ethyl-1-[4-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole (CID 166042959) is 2-ethyl-1-[4-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole.

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

The canonical SMILES for 2-ethyl-1-[4-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole is CCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3cc(-c4cccc5ccccc45)ccc23)cc1.

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

The InChIKey is QQAGZVWXWKXQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2/c1-2-49-52-47-21-10-11-22-48(47)53(49)40-30-27-38(28-31-40)50-43-18-8-9-19-44(43)51(37-25-23-35(24-26-37)34-13-4-3-5-14-34)46-33-39(29-32-45(46)50)42-20-12-16-36-15-6-7-17-41(36)42/h3-33H,2H2,1H3.

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

2-ethyl-1-[4-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 676.86 g/mol, XLogP of 13.72, 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-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 166042959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).