1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole

C54H53N3O — CID 167356283

About 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole

1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole (PubChem CID 167356283) has the molecular formula C54H53N3O and a molecular weight of 763.06 g/mol. Its IUPAC name is 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
• PubChem CID: 167356283
• Molecular Formula: C54H53N3O
• Molecular Weight: 763.06 g/mol
• Exact Mass: 762.44
• IUPAC Name: 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4OC)n5-c4cc(-c5ccccc5)cc(C(C)(C)C)c4)cc(C(C)(C)C)c3)c2)cc1
• InChI: InChI=1S/C54H53N3O/c1-34-19-21-38(22-20-34)39-23-24-55-48(32-39)42-27-41(29-43(30-42)53(4,5)6)46-17-14-18-49-50(46)56-52(47-26-35(2)25-36(3)51(47)58-10)57(49)45-31-40(37-15-12-11-13-16-37)28-44(33-45)54(7,8)9/h11-33H,1-10H3/i1D3
• InChIKey: HOBUDHDIUOWFQW-FIBGUPNXSA-N
• XLogP: 14.28
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.06
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?

The IUPAC name of 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole (CID 167356283) is 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole.

What is the SMILES notation for 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?

The canonical SMILES for 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4OC)n5-c4cc(-c5ccccc5)cc(C(C)(C)C)c4)cc(C(C)(C)C)c3)c2)cc1.

What is the InChIKey of 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?

The InChIKey is HOBUDHDIUOWFQW-FIBGUPNXSA-N. The full InChI is InChI=1S/C54H53N3O/c1-34-19-21-38(22-20-34)39-23-24-55-48(32-39)42-27-41(29-43(30-42)53(4,5)6)46-17-14-18-49-50(46)56-52(47-26-35(2)25-36(3)51(47)58-10)57(49)45-31-40(37-15-12-11-13-16-37)28-44(33-45)54(7,8)9/h11-33H,1-10H3/i1D3.

What are the key properties of 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?

1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole has a molecular weight of 763.06 g/mol, XLogP of 14.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole is sourced from PubChem (CID 167356283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).