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

C67H61N3O — CID 164713102

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

2-[4-[3-tert-butyl-5-[4-[3-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol (PubChem CID 164713102) has the molecular formula C67H61N3O and a molecular weight of 926.26 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[3-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-[3-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol
• PubChem CID: 164713102
• Molecular Formula: C67H61N3O
• Molecular Weight: 926.26 g/mol
• Exact Mass: 925.49
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-[3-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol
• SMILES: [2H]C([2H])(c1ccc(-n2c(-c3cccc(-c4ccccc4)c3O)nc3c(-c4cc(-c5cc(-c6cccc(C(C)(C)c7ccccc7)c6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1)C1CCCC1
• InChI: InChI=1S/C67H61N3O/c1-66(2,3)55-42-51(40-52(43-55)60-44-50(36-37-68-60)49-26-17-29-54(41-49)67(4,5)53-27-13-8-14-28-53)56-30-19-33-62-63(56)69-65(58-32-18-31-57(64(58)71)47-22-9-6-10-23-47)70(62)61-35-34-46(38-45-20-15-16-21-45)39-59(61)48-24-11-7-12-25-48/h6-14,17-19,22-37,39-45,71H,15-16,20-21,38H2,1-5H3/i38D2
• InChIKey: SRRPWWWUSUJOKT-AXBRQFGBSA-N
• XLogP: 17.48
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.26
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[4-[3-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[3-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol (CID 164713102) is 2-[4-[3-tert-butyl-5-[4-[3-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[3-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol is [2H]C([2H])(c1ccc(-n2c(-c3cccc(-c4ccccc4)c3O)nc3c(-c4cc(-c5cc(-c6cccc(C(C)(C)c7ccccc7)c6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1)C1CCCC1.

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

The InChIKey is SRRPWWWUSUJOKT-AXBRQFGBSA-N. The full InChI is InChI=1S/C67H61N3O/c1-66(2,3)55-42-51(40-52(43-55)60-44-50(36-37-68-60)49-26-17-29-54(41-49)67(4,5)53-27-13-8-14-28-53)56-30-19-33-62-63(56)69-65(58-32-18-31-57(64(58)71)47-22-9-6-10-23-47)70(62)61-35-34-46(38-45-20-15-16-21-45)39-59(61)48-24-11-7-12-25-48/h6-14,17-19,22-37,39-45,71H,15-16,20-21,38H2,1-5H3/i38D2.

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

2-[4-[3-tert-butyl-5-[4-[3-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol has a molecular weight of 926.26 g/mol, XLogP of 17.48, 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-[3-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol is sourced from PubChem (CID 164713102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).