2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

C56H57N3O — CID 164701150

About 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 164701150) has the molecular formula C56H57N3O and a molecular weight of 796.14 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 164701150
• Molecular Formula: C56H57N3O
• Molecular Weight: 796.14 g/mol
• Exact Mass: 795.50
• IUPAC Name: 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)C)cc(C(C)C)c3O)n4-c3ccc(C([2H])(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C)c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C56H57N3O/c1-34(2)40-23-24-51(48(30-40)39-15-12-11-13-16-39)59-52-18-14-17-46(53(52)58-55(59)49-32-42(35(3)4)31-47(36(5)6)54(49)60)43-27-44(29-45(28-43)56(8,9)10)50-33-41(25-26-57-50)38-21-19-37(7)20-22-38/h11-36,60H,1-10H3/i19D,20D,21D,22D,25D,26D,33D,34D
• InChIKey: GQZJZUHZCXVQSG-KPHGCTRHSA-N
• XLogP: 15.44
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.14
LogP ≤ 5	15.44
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-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 164701150) is 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The canonical SMILES for 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)C)cc(C(C)C)c3O)n4-c3ccc(C([2H])(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C)c([2H])c2[2H])c1[2H].

What is the InChIKey of 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The InChIKey is GQZJZUHZCXVQSG-KPHGCTRHSA-N. The full InChI is InChI=1S/C56H57N3O/c1-34(2)40-23-24-51(48(30-40)39-15-12-11-13-16-39)59-52-18-14-17-46(53(52)58-55(59)49-32-42(35(3)4)31-47(36(5)6)54(49)60)43-27-44(29-45(28-43)56(8,9)10)50-33-41(25-26-57-50)38-21-19-37(7)20-22-38/h11-36,60H,1-10H3/i19D,20D,21D,22D,25D,26D,33D,34D.

What are the key properties of 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 796.14 g/mol, XLogP of 15.44, 9 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-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 164701150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).