2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol

C66H73N3O — CID 164713246

About 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 164713246) has the molecular formula C66H73N3O and a molecular weight of 928.35 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 164713246
• Molecular Formula: C66H73N3O
• Molecular Weight: 928.35 g/mol
• Exact Mass: 927.60
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])(c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4ccc(C([2H])([2H])C5CCCC5)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1)C1CCCC1
• InChI: InChI=1S/C66H73N3O/c1-64(2,3)52-38-50(37-51(39-52)58-40-49(32-33-67-58)47-29-26-45(27-30-47)34-43-18-13-14-19-43)54-24-17-25-60-61(54)68-63(56-41-53(65(4,5)6)42-57(62(56)70)66(7,8)9)69(60)59-31-28-46(35-44-20-15-16-21-44)36-55(59)48-22-11-10-12-23-48/h10-12,17,22-33,36-44,70H,13-16,18-21,34-35H2,1-9H3/i34D2,35D2
• InChIKey: PPABXRNXEQUAOF-ZSSMWNFKSA-N
• XLogP: 17.82
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.35
LogP ≤ 5	17.82
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-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol (CID 164713246) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol is [2H]C([2H])(c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4ccc(C([2H])([2H])C5CCCC5)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1)C1CCCC1.

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

The InChIKey is PPABXRNXEQUAOF-ZSSMWNFKSA-N. The full InChI is InChI=1S/C66H73N3O/c1-64(2,3)52-38-50(37-51(39-52)58-40-49(32-33-67-58)47-29-26-45(27-30-47)34-43-18-13-14-19-43)54-24-17-25-60-61(54)68-63(56-41-53(65(4,5)6)42-57(62(56)70)66(7,8)9)69(60)59-31-28-46(35-44-20-15-16-21-44)36-55(59)48-22-11-10-12-23-48/h10-12,17,22-33,36-44,70H,13-16,18-21,34-35H2,1-9H3/i34D2,35D2.

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 928.35 g/mol, XLogP of 17.82, 10 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-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 164713246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).