2-ethyl-3-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-1,2-dihydrobenzimidazole

C45H34N2 — CID 175630970

About 2-ethyl-3-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-1,2-dihydrobenzimidazole

2-ethyl-3-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-1,2-dihydrobenzimidazole (PubChem CID 175630970) has the molecular formula C45H34N2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 2-ethyl-3-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-1,2-dihydrobenzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-3-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-1,2-dihydrobenzimidazole
• PubChem CID: 175630970
• Molecular Formula: C45H34N2
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.27
• IUPAC Name: 2-ethyl-3-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-1,2-dihydrobenzimidazole
• SMILES: CCC1Nc2ccccc2N1c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5ccccc5c4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C45H34N2/c1-2-43-46-41-20-9-10-21-42(41)47(43)36-26-24-31(25-27-36)44-37-16-5-7-18-39(37)45(40-19-8-6-17-38(40)44)35-15-11-14-33(29-35)34-23-22-30-12-3-4-13-32(30)28-34/h3-29,43,46H,2H2,1H3
• InChIKey: QJLOIKGHORXABB-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	1
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-3-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-1,2-dihydrobenzimidazole?

The IUPAC name of 2-ethyl-3-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-1,2-dihydrobenzimidazole (CID 175630970) is 2-ethyl-3-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-1,2-dihydrobenzimidazole.

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

The canonical SMILES for 2-ethyl-3-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-1,2-dihydrobenzimidazole is CCC1Nc2ccccc2N1c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5ccccc5c4)c3)c3ccccc23)cc1.

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

The InChIKey is QJLOIKGHORXABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2/c1-2-43-46-41-20-9-10-21-42(41)47(43)36-26-24-31(25-27-36)44-37-16-5-7-18-39(37)45(40-19-8-6-17-38(40)44)35-15-11-14-33(29-35)34-23-22-30-12-3-4-13-32(30)28-34/h3-29,43,46H,2H2,1H3.

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

2-ethyl-3-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-1,2-dihydrobenzimidazole has a molecular weight of 602.78 g/mol, XLogP of 12.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-3-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-1,2-dihydrobenzimidazole is sourced from PubChem (CID 175630970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).