2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

C48H49N3O — CID 164743078

About 2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 164743078) has the molecular formula C48H49N3O and a molecular weight of 683.94 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 164743078
• Molecular Formula: C48H49N3O
• Molecular Weight: 683.94 g/mol
• Exact Mass: 683.39
• IUPAC Name: 2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: Cn1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4cc(-c5ccccc5)ccn4)cc(C(C)(C)c4ccccc4)c3)cccc21
• InChI: InChI=1S/C48H49N3O/c1-46(2,3)36-29-39(44(52)40(30-36)47(4,5)6)45-50-43-38(21-16-22-42(43)51(45)9)33-25-34(27-37(26-33)48(7,8)35-19-14-11-15-20-35)41-28-32(23-24-49-41)31-17-12-10-13-18-31/h10-30,52H,1-9H3
• InChIKey: SQSQILQTLYELJB-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.94
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (CID 164743078) is 2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is Cn1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4cc(-c5ccccc5)ccn4)cc(C(C)(C)c4ccccc4)c3)cccc21.

What is the InChIKey of 2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is SQSQILQTLYELJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N3O/c1-46(2,3)36-29-39(44(52)40(30-36)47(4,5)6)45-50-43-38(21-16-22-42(43)51(45)9)33-25-34(27-37(26-33)48(7,8)35-19-14-11-15-20-35)41-28-32(23-24-49-41)31-17-12-10-13-18-31/h10-30,52H,1-9H3.

What are the key properties of 2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 683.94 g/mol, XLogP of 12.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 164743078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).