1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole

C60H57N3O — CID 167356031

About 1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole

1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole (PubChem CID 167356031) has the molecular formula C60H57N3O and a molecular weight of 852.23 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole
• PubChem CID: 167356031
• Molecular Formula: C60H57N3O
• Molecular Weight: 852.23 g/mol
• Exact Mass: 851.55
• IUPAC Name: 1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3ccccc3)cc(-c3cccc4c3nc(-c3cc(C)cc(C)c3OC)n4-c3ccc(C([2H])([2H])[2H])cc3-c3ccc(C(C)(C)C)cc3)c2)c1
• InChI: InChI=1S/C60H57N3O/c1-38-19-28-54(51(32-38)43-22-26-49(27-23-43)60(7,8)9)63-55-18-14-17-50(56(55)62-58(63)52-33-39(2)31-40(3)57(52)64-10)46-34-45(41-15-12-11-13-16-41)35-47(36-46)53-37-44(29-30-61-53)42-20-24-48(25-21-42)59(4,5)6/h11-37H,1-10H3/i1D3,4D3,5D3,6D3,20D,21D,24D,25D
• InChIKey: XQSZQTCHACHJEQ-QDCMMUOCSA-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	852.23
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole?

The IUPAC name of 1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole (CID 167356031) is 1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole.

What is the SMILES notation for 1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole?

The canonical SMILES for 1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole is [2H]c1c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3ccccc3)cc(-c3cccc4c3nc(-c3cc(C)cc(C)c3OC)n4-c3ccc(C([2H])([2H])[2H])cc3-c3ccc(C(C)(C)C)cc3)c2)c1.

What is the InChIKey of 1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole?

The InChIKey is XQSZQTCHACHJEQ-QDCMMUOCSA-N. The full InChI is InChI=1S/C60H57N3O/c1-38-19-28-54(51(32-38)43-22-26-49(27-23-43)60(7,8)9)63-55-18-14-17-50(56(55)62-58(63)52-33-39(2)31-40(3)57(52)64-10)46-34-45(41-15-12-11-13-16-41)35-47(36-46)53-37-44(29-30-61-53)42-20-24-48(25-21-42)59(4,5)6/h11-37H,1-10H3/i1D3,4D3,5D3,6D3,20D,21D,24D,25D.

What are the key properties of 1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole?

1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole has a molecular weight of 852.23 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 1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole is sourced from PubChem (CID 167356031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).