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

C59H55N3O — CID 167356115

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

4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole (PubChem CID 167356115) has the molecular formula C59H55N3O and a molecular weight of 826.13 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole.

Molecular Properties

• Compound Name: 4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
• PubChem CID: 167356115
• Molecular Formula: C59H55N3O
• Molecular Weight: 826.13 g/mol
• Exact Mass: 825.46
• IUPAC Name: 4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4OC)n5-c4cc(-c5ccccc5)c(C([2H])(C)C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1
• InChI: InChI=1S/C59H55N3O/c1-37(2)49-35-51(43-19-14-11-15-20-43)55(36-50(49)42-17-12-10-13-18-42)62-54-22-16-21-48(56(54)61-58(62)52-30-39(4)29-40(5)57(52)63-9)45-31-46(33-47(32-45)59(6,7)8)53-34-44(27-28-60-53)41-25-23-38(3)24-26-41/h10-37H,1-9H3/i3D3,37D
• InChIKey: JLIIXBHESPEATA-UDVGQUMXSA-N
• XLogP: 15.78
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.13
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole (CID 167356115) is 4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole.

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

The canonical SMILES for 4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4OC)n5-c4cc(-c5ccccc5)c(C([2H])(C)C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1.

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

The InChIKey is JLIIXBHESPEATA-UDVGQUMXSA-N. The full InChI is InChI=1S/C59H55N3O/c1-37(2)49-35-51(43-19-14-11-15-20-43)55(36-50(49)42-17-12-10-13-18-42)62-54-22-16-21-48(56(54)61-58(62)52-30-39(4)29-40(5)57(52)63-9)45-31-46(33-47(32-45)59(6,7)8)53-34-44(27-28-60-53)41-25-23-38(3)24-26-41/h10-37H,1-9H3/i3D3,37D.

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

4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole has a molecular weight of 826.13 g/mol, XLogP of 15.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole is sourced from PubChem (CID 167356115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).