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

C62H59N3O — CID 164713343

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

4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 164713343) has the molecular formula C62H59N3O and a molecular weight of 862.17 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 164713343
• Molecular Formula: C62H59N3O
• Molecular Weight: 862.17 g/mol
• Exact Mass: 861.47
• IUPAC Name: 4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1ccc(O)c(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C7CCCCC7)cc6)ccn5)c4)cccc3n2-c2ccc(C(C)(C)C)cc2-c2ccccc2)c1
• InChI: InChI=1S/C62H59N3O/c1-61(2,3)50-29-31-56(53(39-50)45-21-14-9-15-22-45)65-57-24-16-23-52(59(57)64-60(65)54-40-51(62(4,5)6)30-32-58(54)66)48-35-47(42-19-12-8-13-20-42)36-49(37-48)55-38-46(33-34-63-55)44-27-25-43(26-28-44)41-17-10-7-11-18-41/h8-9,12-16,19-41,66H,7,10-11,17-18H2,1-6H3
• InChIKey: WRZCBBFNIZDRGQ-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.17
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol (CID 164713343) is 4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1ccc(O)c(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C7CCCCC7)cc6)ccn5)c4)cccc3n2-c2ccc(C(C)(C)C)cc2-c2ccccc2)c1.

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

The InChIKey is WRZCBBFNIZDRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H59N3O/c1-61(2,3)50-29-31-56(53(39-50)45-21-14-9-15-22-45)65-57-24-16-23-52(59(57)64-60(65)54-40-51(62(4,5)6)30-32-58(54)66)48-35-47(42-19-12-8-13-20-42)36-49(37-48)55-38-46(33-34-63-55)44-27-25-43(26-28-44)41-17-10-7-11-18-41/h8-9,12-16,19-41,66H,7,10-11,17-18H2,1-6H3.

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

4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 862.17 g/mol, XLogP of 16.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 164713343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).