2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol

C44H43N3O — CID 177110848

About 2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol

2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol (PubChem CID 177110848) has the molecular formula C44H43N3O and a molecular weight of 629.85 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol.

Molecular Properties

• Compound Name: 2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
• PubChem CID: 177110848
• Molecular Formula: C44H43N3O
• Molecular Weight: 629.85 g/mol
• Exact Mass: 629.34
• IUPAC Name: 2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
• SMILES: CC(C)c1ccc(O)c(-c2nc3c(-c4cccc(-c5cc(C(C)C)cc6cccnc56)c4)cccc3n2-c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C44H43N3O/c1-27(2)29-16-21-40(48)38(25-29)43-46-42-36(14-9-15-39(42)47(43)35-19-17-34(18-20-35)44(5,6)7)30-11-8-12-31(23-30)37-26-33(28(3)4)24-32-13-10-22-45-41(32)37/h8-28,48H,1-7H3
• InChIKey: BRLLYNHGLAKWFS-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.85
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol?

The IUPAC name of 2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol (CID 177110848) is 2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol.

What is the SMILES notation for 2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol?

The canonical SMILES for 2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol is CC(C)c1ccc(O)c(-c2nc3c(-c4cccc(-c5cc(C(C)C)cc6cccnc56)c4)cccc3n2-c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol?

The InChIKey is BRLLYNHGLAKWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N3O/c1-27(2)29-16-21-40(48)38(25-29)43-46-42-36(14-9-15-39(42)47(43)35-19-17-34(18-20-35)44(5,6)7)30-11-8-12-31(23-30)37-26-33(28(3)4)24-32-13-10-22-45-41(32)37/h8-28,48H,1-7H3.

What are the key properties of 2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol?

2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol has a molecular weight of 629.85 g/mol, XLogP of 11.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol is sourced from PubChem (CID 177110848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).