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

C66H59N3O — CID 164713266

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

2-[4-[3-tert-butyl-5-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 164713266) has the molecular formula C66H59N3O and a molecular weight of 912.23 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 164713266
• Molecular Formula: C66H59N3O
• Molecular Weight: 912.23 g/mol
• Exact Mass: 911.48
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])(c1ccc(-n2c(-c3ccccc3O)nc3c(-c4cc(-c5cc(-c6ccc(C(C)(c7ccccc7)c7ccccc7)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1)C1CCCC1
• InChI: InChI=1S/C66H59N3O/c1-65(2,3)55-42-50(41-51(43-55)59-44-49(37-38-67-59)47-32-34-54(35-33-47)66(4,52-23-10-6-11-24-52)53-25-12-7-13-26-53)56-28-18-29-61-63(56)68-64(57-27-16-17-30-62(57)70)69(61)60-36-31-46(39-45-19-14-15-20-45)40-58(60)48-21-8-5-9-22-48/h5-13,16-18,21-38,40-45,70H,14-15,19-20,39H2,1-4H3/i39D2
• InChIKey: MJDLVOFMTOZSBO-CAOGJSQRSA-N
• XLogP: 16.85
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.23
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol (CID 164713266) is 2-[4-[3-tert-butyl-5-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol is [2H]C([2H])(c1ccc(-n2c(-c3ccccc3O)nc3c(-c4cc(-c5cc(-c6ccc(C(C)(c7ccccc7)c7ccccc7)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1)C1CCCC1.

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

The InChIKey is MJDLVOFMTOZSBO-CAOGJSQRSA-N. The full InChI is InChI=1S/C66H59N3O/c1-65(2,3)55-42-50(41-51(43-55)59-44-49(37-38-67-59)47-32-34-54(35-33-47)66(4,52-23-10-6-11-24-52)53-25-12-7-13-26-53)56-28-18-29-61-63(56)68-64(57-27-16-17-30-62(57)70)69(61)60-36-31-46(39-45-19-14-15-20-45)40-58(60)48-21-8-5-9-22-48/h5-13,16-18,21-38,40-45,70H,14-15,19-20,39H2,1-4H3/i39D2.

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

2-[4-[3-tert-butyl-5-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 912.23 g/mol, XLogP of 16.85, 11 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-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 164713266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).