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

C58H53N3O — CID 153478141

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

2,4-ditert-butyl-6-[1-[4-phenyl-3-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (PubChem CID 153478141) has the molecular formula C58H53N3O and a molecular weight of 814.12 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-[4-phenyl-3-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-[4-phenyl-3-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153478141
• Molecular Formula: C58H53N3O
• Molecular Weight: 814.12 g/mol
• Exact Mass: 813.46
• IUPAC Name: 2,4-ditert-butyl-6-[1-[4-phenyl-3-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4ccc(-c5ccccc5)c(C([2H])([2H])[2H])c4)c3)c2)cc1
• InChI: InChI=1S/C58H53N3O/c1-37-22-24-40(25-23-37)42-28-29-59-52(34-42)45-32-43(39-16-11-9-12-17-39)31-44(33-45)49-20-15-21-53-54(49)60-56(50-35-46(57(3,4)5)36-51(55(50)62)58(6,7)8)61(53)47-26-27-48(38(2)30-47)41-18-13-10-14-19-41/h9-36,62H,1-8H3/i1D3,2D3
• InChIKey: WOKWIBRDKCXNEG-WFGJKAKNSA-N
• XLogP: 15.34
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.12
LogP ≤ 5	15.34
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-[4-phenyl-3-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-[4-phenyl-3-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (CID 153478141) is 2,4-ditert-butyl-6-[1-[4-phenyl-3-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[1-[4-phenyl-3-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4ccc(-c5ccccc5)c(C([2H])([2H])[2H])c4)c3)c2)cc1.

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

The InChIKey is WOKWIBRDKCXNEG-WFGJKAKNSA-N. The full InChI is InChI=1S/C58H53N3O/c1-37-22-24-40(25-23-37)42-28-29-59-52(34-42)45-32-43(39-16-11-9-12-17-39)31-44(33-45)49-20-15-21-53-54(49)60-56(50-35-46(57(3,4)5)36-51(55(50)62)58(6,7)8)61(53)47-26-27-48(38(2)30-47)41-18-13-10-14-19-41/h9-36,62H,1-8H3/i1D3,2D3.

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

2,4-ditert-butyl-6-[1-[4-phenyl-3-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol has a molecular weight of 814.12 g/mol, XLogP of 15.34, 9 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-[4-phenyl-3-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153478141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).