2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

C62H61N3O — CID 153477086

About 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153477086) has the molecular formula C62H61N3O and a molecular weight of 873.24 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 153477086
• Molecular Formula: C62H61N3O
• Molecular Weight: 873.24 g/mol
• Exact Mass: 872.54
• IUPAC Name: 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]C([2H])([2H])C(c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4ccc(CC(C)C)cc4-c4ccccc4)c3)c2)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C62H61N3O/c1-39(2)31-42-23-28-57(54(32-42)45-19-14-11-15-20-45)65-58-22-16-21-52(59(58)64-61(65)55-37-47(40(3)4)36-53(41(5)6)60(55)66)49-33-48(43-17-12-10-13-18-43)34-50(35-49)56-38-46(29-30-63-56)44-24-26-51(27-25-44)62(7,8)9/h10-30,32-41,66H,31H2,1-9H3/i7D3,8D3,9D3
• InChIKey: PHUYBJNXUKTLGT-HCVRLECNSA-N
• XLogP: 16.87
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.24
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The IUPAC name of 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153477086) is 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

What is the SMILES notation for 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The canonical SMILES for 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]C([2H])([2H])C(c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4ccc(CC(C)C)cc4-c4ccccc4)c3)c2)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The InChIKey is PHUYBJNXUKTLGT-HCVRLECNSA-N. The full InChI is InChI=1S/C62H61N3O/c1-39(2)31-42-23-28-57(54(32-42)45-19-14-11-15-20-45)65-58-22-16-21-52(59(58)64-61(65)55-37-47(40(3)4)36-53(41(5)6)60(55)66)49-33-48(43-17-12-10-13-18-43)34-50(35-49)56-38-46(29-30-63-56)44-24-26-51(27-25-44)62(7,8)9/h10-30,32-41,66H,31H2,1-9H3/i7D3,8D3,9D3.

What are the key properties of 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 873.24 g/mol, XLogP of 16.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 153477086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).