2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol

C66H77N3O — CID 153479345

About 2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (PubChem CID 153479345) has the molecular formula C66H77N3O and a molecular weight of 937.42 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153479345
• Molecular Formula: C66H77N3O
• Molecular Weight: 937.42 g/mol
• Exact Mass: 936.66
• IUPAC Name: 2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])C(c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)c3)c2)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C66H77N3O/c1-61(2,3)46-26-22-41(23-27-46)43-32-33-67-55(37-43)45-34-44(35-49(36-45)64(10,11)12)52-20-19-21-56-58(52)68-60(53-38-50(65(13,14)15)39-54(59(53)70)66(16,17)18)69(56)57-40-48(63(7,8)9)30-31-51(57)42-24-28-47(29-25-42)62(4,5)6/h19-40,70H,1-18H3/i1D3,2D3,3D3
• InChIKey: QSPLPFASTWVAEL-GQALSZNTSA-N
• XLogP: 18.25
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.42
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (CID 153479345) is 2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])C(c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)c3)c2)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of 2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The InChIKey is QSPLPFASTWVAEL-GQALSZNTSA-N. The full InChI is InChI=1S/C66H77N3O/c1-61(2,3)46-26-22-41(23-27-46)43-32-33-67-55(37-43)45-34-44(35-49(36-45)64(10,11)12)52-20-19-21-56-58(52)68-60(53-38-50(65(13,14)15)39-54(59(53)70)66(16,17)18)69(56)57-40-48(63(7,8)9)30-31-51(57)42-24-28-47(29-25-42)62(4,5)6/h19-40,70H,1-18H3/i1D3,2D3,3D3.

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

2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol has a molecular weight of 937.42 g/mol, XLogP of 18.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153479345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).