4-tert-butyl-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]-6-phenylphenol

C76H71N3O — CID 164713637

About 4-tert-butyl-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]-6-phenylphenol

4-tert-butyl-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]-6-phenylphenol (PubChem CID 164713637) has the molecular formula C76H71N3O and a molecular weight of 1044.44 g/mol. Its IUPAC name is 4-tert-butyl-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]-6-phenylphenol.

Molecular Properties

• Compound Name: 4-tert-butyl-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]-6-phenylphenol
• PubChem CID: 164713637
• Molecular Formula: C76H71N3O
• Molecular Weight: 1044.44 g/mol
• Exact Mass: 1043.57
• IUPAC Name: 4-tert-butyl-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]-6-phenylphenol
• SMILES: [2H]C([2H])(c1ccc(-n2c(-c3cc(C(C)(C)C)cc(-c4ccccc4)c3O)nc3c(-c4cc(-c5cc(-c6ccc(C(C)(c7ccccc7)c7ccccc7)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1)C1CCCC1
• InChI: InChI=1S/C76H71N3O/c1-74(2,3)62-46-57(45-58(47-62)68-48-56(41-42-77-68)53-36-38-61(39-37-53)76(7,59-29-16-10-17-30-59)60-31-18-11-19-32-60)64-33-22-34-70-71(64)78-73(67-50-63(75(4,5)6)49-66(72(67)80)55-27-14-9-15-28-55)79(70)69-40-35-52(43-51-23-20-21-24-51)44-65(69)54-25-12-8-13-26-54/h8-19,22,25-42,44-51,80H,20-21,23-24,43H2,1-7H3/i43D2
• InChIKey: PTZVHGUZCKQCEE-RPGMJCNMSA-N
• XLogP: 19.81
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.44
LogP ≤ 5	19.81
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 4-tert-butyl-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]-6-phenylphenol?

The IUPAC name of 4-tert-butyl-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]-6-phenylphenol (CID 164713637) is 4-tert-butyl-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]-6-phenylphenol.

What is the SMILES notation for 4-tert-butyl-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]-6-phenylphenol?

The canonical SMILES for 4-tert-butyl-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]-6-phenylphenol is [2H]C([2H])(c1ccc(-n2c(-c3cc(C(C)(C)C)cc(-c4ccccc4)c3O)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 4-tert-butyl-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]-6-phenylphenol?

The InChIKey is PTZVHGUZCKQCEE-RPGMJCNMSA-N. The full InChI is InChI=1S/C76H71N3O/c1-74(2,3)62-46-57(45-58(47-62)68-48-56(41-42-77-68)53-36-38-61(39-37-53)76(7,59-29-16-10-17-30-59)60-31-18-11-19-32-60)64-33-22-34-70-71(64)78-73(67-50-63(75(4,5)6)49-66(72(67)80)55-27-14-9-15-28-55)79(70)69-40-35-52(43-51-23-20-21-24-51)44-65(69)54-25-12-8-13-26-54/h8-19,22,25-42,44-51,80H,20-21,23-24,43H2,1-7H3/i43D2.

What are the key properties of 4-tert-butyl-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]-6-phenylphenol?

4-tert-butyl-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]-6-phenylphenol has a molecular weight of 1044.44 g/mol, XLogP of 19.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-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]-6-phenylphenol is sourced from PubChem (CID 164713637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).