2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol

C58H57N3O — CID 164713244

About 2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol

2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 164713244) has the molecular formula C58H57N3O and a molecular weight of 812.11 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 164713244
• Molecular Formula: C58H57N3O
• Molecular Weight: 812.11 g/mol
• Exact Mass: 811.45
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccc(C4CCCCC4)cc3)ccn2)cc(-c2cccc3c2nc(-c2ccccc2O)n3-c2ccc(CC3CCCC3)cc2-c2ccccc2)c1
• InChI: InChI=1S/C58H57N3O/c1-58(2,3)48-36-46(35-47(37-48)52-38-45(31-32-59-52)43-28-26-42(27-29-43)41-17-6-4-7-18-41)49-22-14-23-54-56(49)60-57(50-21-12-13-24-55(50)62)61(54)53-30-25-40(33-39-15-10-11-16-39)34-51(53)44-19-8-5-9-20-44/h5,8-9,12-14,19-32,34-39,41,62H,4,6-7,10-11,15-18,33H2,1-3H3
• InChIKey: BXVKUGWYALQUHE-UHFFFAOYSA-N
• XLogP: 15.54
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.11
LogP ≤ 5	15.54
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-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol (CID 164713244) is 2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccc(C4CCCCC4)cc3)ccn2)cc(-c2cccc3c2nc(-c2ccccc2O)n3-c2ccc(CC3CCCC3)cc2-c2ccccc2)c1.

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

The InChIKey is BXVKUGWYALQUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57N3O/c1-58(2,3)48-36-46(35-47(37-48)52-38-45(31-32-59-52)43-28-26-42(27-29-43)41-17-6-4-7-18-41)49-22-14-23-54-56(49)60-57(50-21-12-13-24-55(50)62)61(54)53-30-25-40(33-39-15-10-11-16-39)34-51(53)44-19-8-5-9-20-44/h5,8-9,12-14,19-32,34-39,41,62H,4,6-7,10-11,15-18,33H2,1-3H3.

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

2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 812.11 g/mol, XLogP of 15.54, 9 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-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 164713244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).