2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol

C56H57N3O — CID 153479804

About 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol

2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153479804) has the molecular formula C56H57N3O and a molecular weight of 803.18 g/mol. Its IUPAC name is 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153479804
• Molecular Formula: C56H57N3O
• Molecular Weight: 803.18 g/mol
• Exact Mass: 802.54
• IUPAC Name: 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C)cc(C)c3O)n4-c3ccc(-c4cc(C([2H])(C)C)cc(C([2H])(C)C)c4)cc3C([2H])([2H])[2H])cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C56H57N3O/c1-33(2)42-26-43(34(3)4)28-44(27-42)40-19-20-51(37(7)25-40)59-52-14-12-13-48(53(52)58-55(59)49-24-36(6)23-38(8)54(49)60)45-29-46(31-47(30-45)56(9,10)11)50-32-41(21-22-57-50)39-17-15-35(5)16-18-39/h12-34,60H,1-11H3/i5D3,7D3,15D,16D,17D,18D,21D,22D,32D,33D,34D
• InChIKey: BDFYTMHCARQWCL-BKJGXWJTSA-N
• XLogP: 15.24
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.18
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The IUPAC name of 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153479804) is 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

What is the SMILES notation for 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The canonical SMILES for 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C)cc(C)c3O)n4-c3ccc(-c4cc(C([2H])(C)C)cc(C([2H])(C)C)c4)cc3C([2H])([2H])[2H])cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c1[2H].

What is the InChIKey of 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The InChIKey is BDFYTMHCARQWCL-BKJGXWJTSA-N. The full InChI is InChI=1S/C56H57N3O/c1-33(2)42-26-43(34(3)4)28-44(27-42)40-19-20-51(37(7)25-40)59-52-14-12-13-48(53(52)58-55(59)49-24-36(6)23-38(8)54(49)60)45-29-46(31-47(30-45)56(9,10)11)50-32-41(21-22-57-50)39-17-15-35(5)16-18-39/h12-34,60H,1-11H3/i5D3,7D3,15D,16D,17D,18D,21D,22D,32D,33D,34D.

What are the key properties of 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 803.18 g/mol, XLogP of 15.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153479804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).