2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol

C56H48N4O — CID 162783113

About 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol

2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 162783113) has the molecular formula C56H48N4O and a molecular weight of 793.03 g/mol. Its IUPAC name is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 162783113
• Molecular Formula: C56H48N4O
• Molecular Weight: 793.03 g/mol
• Exact Mass: 792.38
• IUPAC Name: 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc3c(cn2)c2ccccc2n3-c2ccccc2)cc(-c2cccc3c2nc(-c2ccccc2O)n3-c2ccc(C(C)(C)C)cc2-c2ccccc2)c1
• InChI: InChI=1S/C56H48N4O/c1-55(2,3)39-28-29-49(45(33-39)36-18-9-7-10-19-36)60-50-26-17-24-42(53(50)58-54(60)44-23-14-16-27-52(44)61)37-30-38(32-40(31-37)56(4,5)6)47-34-51-46(35-57-47)43-22-13-15-25-48(43)59(51)41-20-11-8-12-21-41/h7-35,61H,1-6H3
• InChIKey: QHZDHTVTMJKXSG-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 55.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.03
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol (CID 162783113) is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2cc3c(cn2)c2ccccc2n3-c2ccccc2)cc(-c2cccc3c2nc(-c2ccccc2O)n3-c2ccc(C(C)(C)C)cc2-c2ccccc2)c1.

What is the InChIKey of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is QHZDHTVTMJKXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N4O/c1-55(2,3)39-28-29-49(45(33-39)36-18-9-7-10-19-36)60-50-26-17-24-42(53(50)58-54(60)44-23-14-16-27-52(44)61)37-30-38(32-40(31-37)56(4,5)6)47-34-51-46(35-57-47)43-22-13-15-25-48(43)59(51)41-20-11-8-12-21-41/h7-35,61H,1-6H3.

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

2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 793.03 g/mol, XLogP of 14.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 162783113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).