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

C60H63N3O — CID 164713677

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

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 164713677) has the molecular formula C60H63N3O and a molecular weight of 842.18 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 164713677
• Molecular Formula: C60H63N3O
• Molecular Weight: 842.18 g/mol
• Exact Mass: 841.50
• IUPAC Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccc(C4CCCCC4)cc3)ccn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3-c2ccc(C(C)(C)C)cc2-c2ccccc2)c1
• InChI: InChI=1S/C60H63N3O/c1-58(2,3)46-27-29-53(50(37-46)42-19-14-11-15-20-42)63-54-22-16-21-49(56(54)62-57(63)51-38-47(59(4,5)6)28-30-55(51)64)44-33-45(35-48(34-44)60(7,8)9)52-36-43(31-32-61-52)41-25-23-40(24-26-41)39-17-12-10-13-18-39/h11,14-16,19-39,64H,10,12-13,17-18H2,1-9H3
• InChIKey: FTSOISYLCKVSES-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.18
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol (CID 164713677) is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol.

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

The canonical SMILES for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccc(C4CCCCC4)cc3)ccn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3-c2ccc(C(C)(C)C)cc2-c2ccccc2)c1.

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

The InChIKey is FTSOISYLCKVSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H63N3O/c1-58(2,3)46-27-29-53(50(37-46)42-19-14-11-15-20-42)63-54-22-16-21-49(56(54)62-57(63)51-38-47(59(4,5)6)28-30-55(51)64)44-33-45(35-48(34-44)60(7,8)9)52-36-43(31-32-61-52)41-25-23-40(24-26-41)39-17-12-10-13-18-39/h11,14-16,19-39,64H,10,12-13,17-18H2,1-9H3.

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

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 842.18 g/mol, XLogP of 16.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 164713677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).