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

C45H30N2 — CID 169071913

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

2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 169071913) has the molecular formula C45H30N2 and a molecular weight of 606.80 g/mol. Its IUPAC name is 2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
• PubChem CID: 169071913
• Molecular Formula: C45H30N2
• Molecular Weight: 606.80 g/mol
• Exact Mass: 606.29
• IUPAC Name: 2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[2H]
• InChI: InChI=1S/C45H30N2/c1-3-14-31(15-4-1)32-26-28-33(29-27-32)43-37-20-7-9-22-39(37)44(40-23-10-8-21-38(40)43)34-16-13-17-35(30-34)45-46-41-24-11-12-25-42(41)47(45)36-18-5-2-6-19-36/h1-30H/i7D,8D,9D,10D,20D,21D,22D,23D
• InChIKey: XJOPHTUEEOHOEE-REHAHKLHSA-N
• XLogP: 12.00
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.80
LogP ≤ 5	12.00
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-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole (CID 169071913) is 2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole.

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

The canonical SMILES for 2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole is [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[2H].

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

The InChIKey is XJOPHTUEEOHOEE-REHAHKLHSA-N. The full InChI is InChI=1S/C45H30N2/c1-3-14-31(15-4-1)32-26-28-33(29-27-32)43-37-20-7-9-22-39(37)44(40-23-10-8-21-38(40)43)34-16-13-17-35(30-34)45-46-41-24-11-12-25-42(41)47(45)36-18-5-2-6-19-36/h1-30H/i7D,8D,9D,10D,20D,21D,22D,23D.

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

2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 606.80 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 169071913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).