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

C67H61N3O — CID 164713393

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

2-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol (PubChem CID 164713393) has the molecular formula C67H61N3O and a molecular weight of 924.25 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol
• PubChem CID: 164713393
• Molecular Formula: C67H61N3O
• Molecular Weight: 924.25 g/mol
• Exact Mass: 923.48
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccc(C(C)(C)c4ccccc4)cc3)ccn2)cc(-c2cccc3c2nc(-c2cccc(-c4ccccc4)c2O)n3-c2ccc(CC3CCCC3)cc2-c2ccccc2)c1
• InChI: InChI=1S/C67H61N3O/c1-66(2,3)55-42-51(41-52(43-55)60-44-50(37-38-68-60)47-32-34-54(35-33-47)67(4,5)53-25-13-8-14-26-53)56-27-18-30-62-63(56)69-65(58-29-17-28-57(64(58)71)48-21-9-6-10-22-48)70(62)61-36-31-46(39-45-19-15-16-20-45)40-59(61)49-23-11-7-12-24-49/h6-14,17-18,21-38,40-45,71H,15-16,19-20,39H2,1-5H3
• InChIKey: MVXVAUHPTQDYFO-UHFFFAOYSA-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	924.25
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-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol (CID 164713393) is 2-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol is CC(C)(C)c1cc(-c2cc(-c3ccc(C(C)(C)c4ccccc4)cc3)ccn2)cc(-c2cccc3c2nc(-c2cccc(-c4ccccc4)c2O)n3-c2ccc(CC3CCCC3)cc2-c2ccccc2)c1.

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

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

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

2-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol has a molecular weight of 924.25 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-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol is sourced from PubChem (CID 164713393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).