2-[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-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol

C57H59N3O — CID 153481634

About 2-[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-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol

2-[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-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153481634) has the molecular formula C57H59N3O and a molecular weight of 814.19 g/mol. Its IUPAC name is 2-[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-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[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-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153481634
• Molecular Formula: C57H59N3O
• Molecular Weight: 814.19 g/mol
• Exact Mass: 813.54
• IUPAC Name: 2-[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-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]C([2H])([2H])c1ccc(-n2c(-c3cc(C)cc(C)c3O)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)c(-c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C57H59N3O/c1-35-16-25-50(47(29-35)39-19-23-44(24-20-39)56(7,8)9)60-51-15-13-14-46(52(51)59-54(60)48-30-36(2)28-37(3)53(48)61)41-31-42(33-45(32-41)57(10,11)12)49-34-40(26-27-58-49)38-17-21-43(22-18-38)55(4,5)6/h13-34,61H,1-12H3/i1D3,4D3,5D3,6D3
• InChIKey: ADLVUQHXLSGPCG-GNJMQETQSA-N
• XLogP: 15.28
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.19
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[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-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The IUPAC name of 2-[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-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153481634) is 2-[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-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

What is the SMILES notation for 2-[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-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The canonical SMILES for 2-[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-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C([2H])([2H])c1ccc(-n2c(-c3cc(C)cc(C)c3O)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)c(-c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 2-[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-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The InChIKey is ADLVUQHXLSGPCG-GNJMQETQSA-N. The full InChI is InChI=1S/C57H59N3O/c1-35-16-25-50(47(29-35)39-19-23-44(24-20-39)56(7,8)9)60-51-15-13-14-46(52(51)59-54(60)48-30-36(2)28-37(3)53(48)61)41-31-42(33-45(32-41)57(10,11)12)49-34-40(26-27-58-49)38-17-21-43(22-18-38)55(4,5)6/h13-34,61H,1-12H3/i1D3,4D3,5D3,6D3.

What are the key properties of 2-[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-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

2-[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-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 814.19 g/mol, XLogP of 15.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153481634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).