4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol

C57H48N4O — CID 177110214

About 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol

4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 177110214) has the molecular formula C57H48N4O and a molecular weight of 805.04 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 177110214
• Molecular Formula: C57H48N4O
• Molecular Weight: 805.04 g/mol
• Exact Mass: 804.38
• IUPAC Name: 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)ccc3O)nc3c(-c4cccc(-c5ccc(-c6ccccn6)c6cccnc56)c4)cc(-c4ccc5ccccc5c4)cc32)cc1
• InChI: InChI=1S/C57H48N4O/c1-56(2,3)42-21-24-44(25-22-42)61-51-34-41(38-20-19-36-13-7-8-14-37(36)31-38)33-48(54(51)60-55(61)49-35-43(57(4,5)6)23-28-52(49)62)40-16-11-15-39(32-40)45-26-27-46(50-18-9-10-29-58-50)47-17-12-30-59-53(45)47/h7-35,62H,1-6H3
• InChIKey: GWCGCHDIGGNDRK-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.04
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol (CID 177110214) is 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)ccc3O)nc3c(-c4cccc(-c5ccc(-c6ccccn6)c6cccnc56)c4)cc(-c4ccc5ccccc5c4)cc32)cc1.

What is the InChIKey of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is GWCGCHDIGGNDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48N4O/c1-56(2,3)42-21-24-44(25-22-42)61-51-34-41(38-20-19-36-13-7-8-14-37(36)31-38)33-48(54(51)60-55(61)49-35-43(57(4,5)6)23-28-52(49)62)40-16-11-15-39(32-40)45-26-27-46(50-18-9-10-29-58-50)47-17-12-30-59-53(45)47/h7-35,62H,1-6H3.

What are the key properties of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol?

4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 805.04 g/mol, XLogP of 14.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 177110214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).