2,4-ditert-butyl-6-[1-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol

C51H49N3O — CID 140832752

About 2,4-ditert-butyl-6-[1-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol (PubChem CID 140832752) has the molecular formula C51H49N3O and a molecular weight of 719.97 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol
• PubChem CID: 140832752
• Molecular Formula: C51H49N3O
• Molecular Weight: 719.97 g/mol
• Exact Mass: 719.39
• IUPAC Name: 2,4-ditert-butyl-6-[1-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol
• SMILES: CC(C)c1cc(-c2ccccc2)ccc1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccccn4)cc4ccccc34)cccc21
• InChI: InChI=1S/C51H49N3O/c1-32(2)40-28-34(33-17-10-9-11-18-33)24-25-45(40)54-46-23-16-21-39(41-29-36(44-22-14-15-26-52-44)27-35-19-12-13-20-38(35)41)47(46)53-49(54)42-30-37(50(3,4)5)31-43(48(42)55)51(6,7)8/h9-32,55H,1-8H3
• InChIKey: YUGJZUFIYASRMU-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.97
LogP ≤ 5	13.67
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-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol (CID 140832752) is 2,4-ditert-butyl-6-[1-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol is CC(C)c1cc(-c2ccccc2)ccc1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccccn4)cc4ccccc34)cccc21.

What is the InChIKey of 2,4-ditert-butyl-6-[1-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol?

The InChIKey is YUGJZUFIYASRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49N3O/c1-32(2)40-28-34(33-17-10-9-11-18-33)24-25-45(40)54-46-23-16-21-39(41-29-36(44-22-14-15-26-52-44)27-35-19-12-13-20-38(35)41)47(46)53-49(54)42-30-37(50(3,4)5)31-43(48(42)55)51(6,7)8/h9-32,55H,1-8H3.

What are the key properties of 2,4-ditert-butyl-6-[1-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol has a molecular weight of 719.97 g/mol, XLogP of 13.67, 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-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 140832752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).