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

C55H51N3O — CID 140832677

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

2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylnaphthalen-1-yl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol (PubChem CID 140832677) has the molecular formula C55H51N3O and a molecular weight of 770.03 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylnaphthalen-1-yl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylnaphthalen-1-yl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 140832677
• Molecular Formula: C55H51N3O
• Molecular Weight: 770.03 g/mol
• Exact Mass: 769.40
• IUPAC Name: 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylnaphthalen-1-yl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol
• SMILES: CC(C)c1cccc(-c2ccccc2)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4cc5ccccc5cn4)cc4ccccc34)cccc21
• InChI: InChI=1S/C55H51N3O/c1-34(2)41-24-16-25-43(35-18-10-9-11-19-35)51(41)58-49-27-17-26-44(50(49)57-53(58)46-31-40(54(3,4)5)32-47(52(46)59)55(6,7)8)45-29-39(28-37-21-14-15-23-42(37)45)48-30-36-20-12-13-22-38(36)33-56-48/h9-34,59H,1-8H3
• InChIKey: SFKJWXIIGVJLJQ-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.03
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylnaphthalen-1-yl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol (CID 140832677) is 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylnaphthalen-1-yl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylnaphthalen-1-yl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol is CC(C)c1cccc(-c2ccccc2)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4cc5ccccc5cn4)cc4ccccc34)cccc21.

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

The InChIKey is SFKJWXIIGVJLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51N3O/c1-34(2)41-24-16-25-43(35-18-10-9-11-19-35)51(41)58-49-27-17-26-44(50(49)57-53(58)46-31-40(54(3,4)5)32-47(52(46)59)55(6,7)8)45-29-39(28-37-21-14-15-23-42(37)45)48-30-36-20-12-13-22-38(36)33-56-48/h9-34,59H,1-8H3.

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

2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylnaphthalen-1-yl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 770.03 g/mol, XLogP of 14.82, 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-[4-(3-isoquinolin-3-ylnaphthalen-1-yl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 140832677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).