2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol

C56H57N3O — CID 163830837

About 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol

2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol (PubChem CID 163830837) has the molecular formula C56H57N3O and a molecular weight of 801.17 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol
• PubChem CID: 163830837
• Molecular Formula: C56H57N3O
• Molecular Weight: 801.17 g/mol
• Exact Mass: 800.53
• IUPAC Name: 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol
• 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(-c3cccc4c3nc(-c3cc(C)cc(C(C)(C)C)c3O)n4-c3ccc(C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C56H57N3O/c1-35-20-25-49(45(28-35)38-16-13-12-14-17-38)59-50-19-15-18-44(51(50)58-53(59)46-29-36(2)30-47(52(46)60)56(9,10)11)40-31-41(33-43(32-40)55(6,7)8)48-34-39(26-27-57-48)37-21-23-42(24-22-37)54(3,4)5/h12-34,60H,1-11H3/i3D3,4D3,5D3,21D,22D,23D,24D
• InChIKey: AUQRCCXFIOFYAD-OFHDDCACSA-N
• XLogP: 14.97
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.17
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol?

The IUPAC name of 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol (CID 163830837) is 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol.

What is the SMILES notation for 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol?

The canonical SMILES for 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol 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(-c3cccc4c3nc(-c3cc(C)cc(C(C)(C)C)c3O)n4-c3ccc(C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c1.

What is the InChIKey of 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol?

The InChIKey is AUQRCCXFIOFYAD-OFHDDCACSA-N. The full InChI is InChI=1S/C56H57N3O/c1-35-20-25-49(45(28-35)38-16-13-12-14-17-38)59-50-19-15-18-44(51(50)58-53(59)46-29-36(2)30-47(52(46)60)56(9,10)11)40-31-41(33-43(32-40)55(6,7)8)48-34-39(26-27-57-48)37-21-23-42(24-22-37)54(3,4)5/h12-34,60H,1-11H3/i3D3,4D3,5D3,21D,22D,23D,24D.

What are the key properties of 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol?

2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol has a molecular weight of 801.17 g/mol, XLogP of 14.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol is sourced from PubChem (CID 163830837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).