2-[2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole

C51H32N2O — CID 169070462

About 2-[2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole

2-[2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 169070462) has the molecular formula C51H32N2O and a molecular weight of 693.86 g/mol. Its IUPAC name is 2-[2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
• PubChem CID: 169070462
• Molecular Formula: C51H32N2O
• Molecular Weight: 693.86 g/mol
• Exact Mass: 693.28
• IUPAC Name: 2-[2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4-c4nc5ccccc5n4-c4ccccc4)c4ccccc4c(-c4cccc5oc6ccccc6c45)c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C51H32N2O/c1-3-16-33(17-4-1)34-30-31-39-43(32-34)49(42-25-15-29-47-50(42)41-24-11-14-28-46(41)54-47)37-21-8-7-20-36(37)48(39)38-22-9-10-23-40(38)51-52-44-26-12-13-27-45(44)53(51)35-18-5-2-6-19-35/h1-32H/i1D,3D,4D,16D,17D
• InChIKey: LQBWGBREFGZQRE-DQWZHVRJSA-N
• XLogP: 13.90
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.86
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole (CID 169070462) is 2-[2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole.

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

The canonical SMILES for 2-[2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4-c4nc5ccccc5n4-c4ccccc4)c4ccccc4c(-c4cccc5oc6ccccc6c45)c3c2)c([2H])c1[2H].

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

The InChIKey is LQBWGBREFGZQRE-DQWZHVRJSA-N. The full InChI is InChI=1S/C51H32N2O/c1-3-16-33(17-4-1)34-30-31-39-43(32-34)49(42-25-15-29-47-50(42)41-24-11-14-28-46(41)54-47)37-21-8-7-20-36(37)48(39)38-22-9-10-23-40(38)51-52-44-26-12-13-27-45(44)53(51)35-18-5-2-6-19-35/h1-32H/i1D,3D,4D,16D,17D.

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

2-[2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 693.86 g/mol, XLogP of 13.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 169070462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).