2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol

C57H51N3O — CID 167356021

About 2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol

2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol (PubChem CID 167356021) has the molecular formula C57H51N3O and a molecular weight of 794.06 g/mol. Its IUPAC name is 2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 167356021
• Molecular Formula: C57H51N3O
• Molecular Weight: 794.06 g/mol
• Exact Mass: 793.40
• IUPAC Name: 2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol
• SMILES: Cc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)cc(C(C)C)c4)cccc3n2-c2ccc(-c3ccccc3)c(CC(C)C)c2)c1
• InChI: InChI=1S/C57H51N3O/c1-36(2)28-46-34-49(24-25-50(46)43-16-11-8-12-17-43)60-54-19-13-18-51(55(54)59-57(60)52-30-38(5)29-39(6)56(52)61)47-31-45(37(3)4)32-48(33-47)53-35-44(26-27-58-53)42-22-20-41(21-23-42)40-14-9-7-10-15-40/h7-27,29-37,61H,28H2,1-6H3
• InChIKey: PRFAXAHTPPBJFH-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.06
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol (CID 167356021) is 2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol is Cc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)cc(C(C)C)c4)cccc3n2-c2ccc(-c3ccccc3)c(CC(C)C)c2)c1.

What is the InChIKey of 2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol?

The InChIKey is PRFAXAHTPPBJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51N3O/c1-36(2)28-46-34-49(24-25-50(46)43-16-11-8-12-17-43)60-54-19-13-18-51(55(54)59-57(60)52-30-38(5)29-39(6)56(52)61)47-31-45(37(3)4)32-48(33-47)53-35-44(26-27-58-53)42-22-20-41(21-23-42)40-14-9-7-10-15-40/h7-27,29-37,61H,28H2,1-6H3.

What are the key properties of 2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol?

2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 794.06 g/mol, XLogP of 15.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 167356021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).