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

C60H57N3O — CID 167355252

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

4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole (PubChem CID 167355252) has the molecular formula C60H57N3O and a molecular weight of 848.21 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole.

Molecular Properties

• Compound Name: 4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
• PubChem CID: 167355252
• Molecular Formula: C60H57N3O
• Molecular Weight: 848.21 g/mol
• Exact Mass: 847.53
• IUPAC Name: 4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
• SMILES: [2H]C([2H])([2H])c1cc(-c2ccccc2)c(-n2c(-c3cc(C)cc(C)c3OC)nc3c(-c4cc(-c5cc(-c6ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc6)ccn5)cc(C(C)(C)C)c4)cccc32)cc1-c1ccccc1
• InChI: InChI=1S/C60H57N3O/c1-38-30-40(3)57(64-10)52(31-38)58-62-56-49(22-17-23-54(56)63(58)55-37-50(42-18-13-11-14-19-42)39(2)32-51(55)43-20-15-12-16-21-43)45-33-46(35-48(34-45)60(7,8)9)53-36-44(28-29-61-53)41-24-26-47(27-25-41)59(4,5)6/h11-37H,1-10H3/i2D3,4D3,5D3,6D3
• InChIKey: CCCAXGAJWPKHPS-REBCXGSZSA-N
• XLogP: 15.95
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.21
LogP ≤ 5	15.95
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-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?

The IUPAC name of 4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole (CID 167355252) is 4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole.

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

The canonical SMILES for 4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole is [2H]C([2H])([2H])c1cc(-c2ccccc2)c(-n2c(-c3cc(C)cc(C)c3OC)nc3c(-c4cc(-c5cc(-c6ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc6)ccn5)cc(C(C)(C)C)c4)cccc32)cc1-c1ccccc1.

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

The InChIKey is CCCAXGAJWPKHPS-REBCXGSZSA-N. The full InChI is InChI=1S/C60H57N3O/c1-38-30-40(3)57(64-10)52(31-38)58-62-56-49(22-17-23-54(56)63(58)55-37-50(42-18-13-11-14-19-42)39(2)32-51(55)43-20-15-12-16-21-43)45-33-46(35-48(34-45)60(7,8)9)53-36-44(28-29-61-53)41-24-26-47(27-25-41)59(4,5)6/h11-37H,1-10H3/i2D3,4D3,5D3,6D3.

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

4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole has a molecular weight of 848.21 g/mol, XLogP of 15.95, 9 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-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole is sourced from PubChem (CID 167355252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).