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

C43H28N2 — CID 169071249

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

2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 169071249) has the molecular formula C43H28N2 and a molecular weight of 587.80 g/mol. Its IUPAC name is 2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
• PubChem CID: 169071249
• Molecular Formula: C43H28N2
• Molecular Weight: 587.80 g/mol
• Exact Mass: 587.32
• IUPAC Name: 2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccccc4-c4nc5ccccc5n4-c4ccccc4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C43H28N2/c1-2-17-30(18-3-1)45-40-28-13-12-27-39(40)44-43(45)38-25-11-10-24-37(38)42-35-22-8-6-20-33(35)41(34-21-7-9-23-36(34)42)32-26-14-16-29-15-4-5-19-31(29)32/h1-28H/i4D,5D,6D,7D,8D,9D,14D,15D,16D,19D,20D,21D,22D,23D,26D
• InChIKey: LUXPHFQGBMNOON-PDPQIXQJSA-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	587.80
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-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole (CID 169071249) is 2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole.

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

The canonical SMILES for 2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole is [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccccc4-c4nc5ccccc5n4-c4ccccc4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H].

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

The InChIKey is LUXPHFQGBMNOON-PDPQIXQJSA-N. The full InChI is InChI=1S/C43H28N2/c1-2-17-30(18-3-1)45-40-28-13-12-27-39(40)44-43(45)38-25-11-10-24-37(38)42-35-22-8-6-20-33(35)41(34-21-7-9-23-36(34)42)32-26-14-16-29-15-4-5-19-31(29)32/h1-28H/i4D,5D,6D,7D,8D,9D,14D,15D,16D,19D,20D,21D,22D,23D,26D.

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

2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 587.80 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-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 169071249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).