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

C61H57N3O — CID 164713132

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]phenol

2-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 164713132) has the molecular formula C61H57N3O and a molecular weight of 848.15 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]phenol.

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]phenol
• PubChem CID: 164713132
• Molecular Formula: C61H57N3O
• Molecular Weight: 848.15 g/mol
• Exact Mass: 847.45
• 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]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccc(C(C)(C)c4ccccc4)cc3)ccn2)cc(-c2cccc3c2nc(-c2ccccc2O)n3-c2ccc(CC3CCCC3)cc2-c2ccccc2)c1
• InChI: InChI=1S/C61H57N3O/c1-60(2,3)50-38-46(37-47(39-50)54-40-45(33-34-62-54)43-28-30-49(31-29-43)61(4,5)48-21-10-7-11-22-48)51-24-16-25-56-58(51)63-59(52-23-14-15-26-57(52)65)64(56)55-32-27-42(35-41-17-12-13-18-41)36-53(55)44-19-8-6-9-20-44/h6-11,14-16,19-34,36-41,65H,12-13,17-18,35H2,1-5H3
• InChIKey: FLWYQUISUQHROQ-UHFFFAOYSA-N
• XLogP: 15.82
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.15
LogP ≤ 5	15.82
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]phenol?

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]phenol (CID 164713132) 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]phenol.

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]phenol?

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]phenol is CC(C)(C)c1cc(-c2cc(-c3ccc(C(C)(C)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-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol?

The InChIKey is FLWYQUISUQHROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57N3O/c1-60(2,3)50-38-46(37-47(39-50)54-40-45(33-34-62-54)43-28-30-49(31-29-43)61(4,5)48-21-10-7-11-22-48)51-24-16-25-56-58(51)63-59(52-23-14-15-26-57(52)65)64(56)55-32-27-42(35-41-17-12-13-18-41)36-53(55)44-19-8-6-9-20-44/h6-11,14-16,19-34,36-41,65H,12-13,17-18,35H2,1-5H3.

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]phenol?

2-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 848.15 g/mol, XLogP of 15.82, 10 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]phenol is sourced from PubChem (CID 164713132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).