2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole

C43H28N2 — CID 169071852

About 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole

2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole (PubChem CID 169071852) has the molecular formula C43H28N2 and a molecular weight of 580.76 g/mol. Its IUPAC name is 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole
• PubChem CID: 169071852
• Molecular Formula: C43H28N2
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.28
• IUPAC Name: 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c2c1[2H]
• InChI: InChI=1S/C43H28N2/c1-2-15-32(16-3-1)45-40-24-11-10-23-39(40)44-43(45)31-27-25-30(26-28-31)41-35-18-6-8-20-37(35)42(38-21-9-7-19-36(38)41)34-22-12-14-29-13-4-5-17-33(29)34/h1-28H/i6D,7D,8D,9D,18D,19D,20D,21D
• InChIKey: KHAUOKHTBREYRG-SQZIYIKASA-N
• XLogP: 11.49
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	11.49
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-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole (CID 169071852) is 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole is [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c2c1[2H].

What is the InChIKey of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole?

The InChIKey is KHAUOKHTBREYRG-SQZIYIKASA-N. The full InChI is InChI=1S/C43H28N2/c1-2-15-32(16-3-1)45-40-24-11-10-23-39(40)44-43(45)31-27-25-30(26-28-31)41-35-18-6-8-20-37(35)42(38-21-9-7-19-36(38)41)34-22-12-14-29-13-4-5-17-33(29)34/h1-28H/i6D,7D,8D,9D,18D,19D,20D,21D.

What are the key properties of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole?

2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole has a molecular weight of 580.76 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 169071852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).