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

C51H36N2 — CID 166043163

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

2-ethyl-1-[4-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole (PubChem CID 166043163) has the molecular formula C51H36N2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 2-ethyl-1-[4-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[4-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole
• PubChem CID: 166043163
• Molecular Formula: C51H36N2
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.29
• IUPAC Name: 2-ethyl-1-[4-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole
• SMILES: CCc1nc2ccccc2n1-c1ccc(-c2cccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccc(-c5ccccc5)cc34)c2)cc1
• InChI: InChI=1S/C51H36N2/c1-2-49-52-47-24-10-11-25-48(47)53(49)40-29-26-35(27-30-40)37-18-12-19-39(32-37)50-43-21-8-9-22-44(43)51(42-23-13-17-36-16-6-7-20-41(36)42)45-31-28-38(33-46(45)50)34-14-4-3-5-15-34/h3-33H,2H2,1H3
• InChIKey: UFMAQXFWCZQSRV-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-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole?

The IUPAC name of 2-ethyl-1-[4-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole (CID 166043163) is 2-ethyl-1-[4-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole.

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

The canonical SMILES for 2-ethyl-1-[4-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole is CCc1nc2ccccc2n1-c1ccc(-c2cccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccc(-c5ccccc5)cc34)c2)cc1.

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

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

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

2-ethyl-1-[4-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]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-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole is sourced from PubChem (CID 166043163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).