2-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole

C39H26N2 — CID 169071180

About 2-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole

2-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (PubChem CID 169071180) has the molecular formula C39H26N2 and a molecular weight of 535.73 g/mol. Its IUPAC name is 2-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

Molecular Properties

• Compound Name: 2-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• PubChem CID: 169071180
• Molecular Formula: C39H26N2
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.29
• IUPAC Name: 2-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c(-c3ccccc3-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccccc4)c4c([2H])c([2H])c([2H])c([2H])c34)nc3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C39H26N2/c1-3-15-27(16-4-1)37-29-19-7-9-21-31(29)38(32-22-10-8-20-30(32)37)33-23-11-12-24-34(33)39-40-35-25-13-14-26-36(35)41(39)28-17-5-2-6-18-28/h1-26H/i2D,5D,6D,7D,8D,9D,10D,17D,18D,19D,20D,21D,22D
• InChIKey: XXOIAJOQJLPMMM-HTIIGZANSA-N
• XLogP: 10.33
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	10.33
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-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?

The IUPAC name of 2-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (CID 169071180) is 2-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

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

The canonical SMILES for 2-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is [2H]c1c([2H])c([2H])c(-n2c(-c3ccccc3-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccccc4)c4c([2H])c([2H])c([2H])c([2H])c34)nc3ccccc32)c([2H])c1[2H].

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

The InChIKey is XXOIAJOQJLPMMM-HTIIGZANSA-N. The full InChI is InChI=1S/C39H26N2/c1-3-15-27(16-4-1)37-29-19-7-9-21-31(29)38(32-22-10-8-20-30(32)37)33-23-11-12-24-34(33)39-40-35-25-13-14-26-36(35)41(39)28-17-5-2-6-18-28/h1-26H/i2D,5D,6D,7D,8D,9D,10D,17D,18D,19D,20D,21D,22D.

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

2-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole has a molecular weight of 535.73 g/mol, XLogP of 10.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is sourced from PubChem (CID 169071180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).