4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol

C49H54N4O — CID 177111024

About 4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol

4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 177111024) has the molecular formula C49H54N4O and a molecular weight of 715.00 g/mol. Its IUPAC name is 4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 177111024
• Molecular Formula: C49H54N4O
• Molecular Weight: 715.00 g/mol
• Exact Mass: 714.43
• IUPAC Name: 4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)ccc3O)nc3c(-c4cccc(-c5cc(C(C)(C)C)cc6nccnc56)c4)cc(C(C)(C)C)cc32)cc1
• InChI: InChI=1S/C49H54N4O/c1-46(2,3)32-16-19-36(20-17-32)53-41-29-35(49(10,11)12)27-38(44(41)52-45(53)39-25-33(47(4,5)6)18-21-42(39)54)31-15-13-14-30(24-31)37-26-34(48(7,8)9)28-40-43(37)51-23-22-50-40/h13-29,54H,1-12H3
• InChIKey: ZYTALDLQZFELHY-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.00
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol (CID 177111024) is 4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)ccc3O)nc3c(-c4cccc(-c5cc(C(C)(C)C)cc6nccnc56)c4)cc(C(C)(C)C)cc32)cc1.

What is the InChIKey of 4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is ZYTALDLQZFELHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N4O/c1-46(2,3)32-16-19-36(20-17-32)53-41-29-35(49(10,11)12)27-38(44(41)52-45(53)39-25-33(47(4,5)6)18-21-42(39)54)31-15-13-14-30(24-31)37-26-34(48(7,8)9)28-40-43(37)51-23-22-50-40/h13-29,54H,1-12H3.

What are the key properties of 4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol?

4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 715.00 g/mol, XLogP of 12.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 177111024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).