4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol

C61H67N3O — CID 163981929

About 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol (PubChem CID 163981929) has the molecular formula C61H67N3O and a molecular weight of 865.27 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol
• PubChem CID: 163981929
• Molecular Formula: C61H67N3O
• Molecular Weight: 865.27 g/mol
• Exact Mass: 864.57
• IUPAC Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol
• SMILES: [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])c4O)n5-c4ccc(-c5ccccc5)cc4C(C)(C)C)cc(C(C)(C)C)c3)c2)cc1
• InChI: InChI=1S/C61H67N3O/c1-38(2)39-23-25-41(26-24-39)43-29-30-62-52(35-43)45-31-44(32-46(33-45)58(3,4)5)48-21-18-22-54-55(48)63-57(49-36-47(59(6,7)8)37-51(56(49)65)61(12,13)14)64(54)53-28-27-42(34-50(53)60(9,10)11)40-19-16-15-17-20-40/h15-38,65H,1-14H3/i12D3,13D3,38D
• InChIKey: FHKDTSAMXRRKAP-CRQAJLHTSA-N
• XLogP: 16.77
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.27
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol?

The IUPAC name of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol (CID 163981929) is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol.

What is the SMILES notation for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol?

The canonical SMILES for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol is [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])c4O)n5-c4ccc(-c5ccccc5)cc4C(C)(C)C)cc(C(C)(C)C)c3)c2)cc1.

What is the InChIKey of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol?

The InChIKey is FHKDTSAMXRRKAP-CRQAJLHTSA-N. The full InChI is InChI=1S/C61H67N3O/c1-38(2)39-23-25-41(26-24-39)43-29-30-62-52(35-43)45-31-44(32-46(33-45)58(3,4)5)48-21-18-22-54-55(48)63-57(49-36-47(59(6,7)8)37-51(56(49)65)61(12,13)14)64(54)53-28-27-42(34-50(53)60(9,10)11)40-19-16-15-17-20-40/h15-38,65H,1-14H3/i12D3,13D3,38D.

What are the key properties of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol?

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol has a molecular weight of 865.27 g/mol, XLogP of 16.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol is sourced from PubChem (CID 163981929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).