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

C56H57N3O — CID 167332531

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 167332531) has the molecular formula C56H57N3O and a molecular weight of 799.16 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 167332531
• Molecular Formula: C56H57N3O
• Molecular Weight: 799.16 g/mol
• Exact Mass: 798.52
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4cc(-c5ccccc5)c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c4)cc(C(C)(C)C)c3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C56H57N3O/c1-35-27-44(34-46(36(35)2)38-21-16-13-17-22-38)59-50-24-18-23-45(51(50)58-53(59)47-32-43(55(6,7)8)33-48(52(47)60)56(9,10)11)40-28-41(30-42(29-40)54(3,4)5)49-31-39(25-26-57-49)37-19-14-12-15-20-37/h12-34,60H,1-11H3/i1D3,2D3,12D,14D,15D,19D,20D
• InChIKey: FLJGUNYTUQZSPN-QBTMQHMASA-N
• XLogP: 14.97
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.16
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 167332531) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]c1c([2H])c([2H])c(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4cc(-c5ccccc5)c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c4)cc(C(C)(C)C)c3)c2)c([2H])c1[2H].

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

The InChIKey is FLJGUNYTUQZSPN-QBTMQHMASA-N. The full InChI is InChI=1S/C56H57N3O/c1-35-27-44(34-46(36(35)2)38-21-16-13-17-22-38)59-50-24-18-23-45(51(50)58-53(59)47-32-43(55(6,7)8)33-48(52(47)60)56(9,10)11)40-28-41(30-42(29-40)54(3,4)5)49-31-39(25-26-57-49)37-19-14-12-15-20-37/h12-34,60H,1-11H3/i1D3,2D3,12D,14D,15D,19D,20D.

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 799.16 g/mol, XLogP of 14.97, 8 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-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 167332531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).