2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole

C46H50N4 — CID 135250554

About 2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole

2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole (PubChem CID 135250554) has the molecular formula C46H50N4 and a molecular weight of 658.93 g/mol. Its IUPAC name is 2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole.

Molecular Properties

• Compound Name: 2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole
• PubChem CID: 135250554
• Molecular Formula: C46H50N4
• Molecular Weight: 658.93 g/mol
• Exact Mass: 658.40
• IUPAC Name: 2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole
• SMILES: CC1=NC(C)(C)C(C)(C)N1c1cccc(-c2cc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(N4C(C)=NC(C)(C)C4(C)C)c3)c2)c1
• InChI: InChI=1S/C46H50N4/c1-31-47-43(3,4)45(7,8)49(31)41-23-15-21-36(29-41)39-26-38(35-20-14-19-34(25-35)33-17-12-11-13-18-33)27-40(28-39)37-22-16-24-42(30-37)50-32(2)48-44(5,6)46(50,9)10/h11-30H,1-10H3
• InChIKey: BREIOHCXYAKWNQ-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 31.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.93
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole?

The IUPAC name of 2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole (CID 135250554) is 2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole.

What is the SMILES notation for 2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole?

The canonical SMILES for 2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole is CC1=NC(C)(C)C(C)(C)N1c1cccc(-c2cc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(N4C(C)=NC(C)(C)C4(C)C)c3)c2)c1.

What is the InChIKey of 2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole?

The InChIKey is BREIOHCXYAKWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N4/c1-31-47-43(3,4)45(7,8)49(31)41-23-15-21-36(29-41)39-26-38(35-20-14-19-34(25-35)33-17-12-11-13-18-33)27-40(28-39)37-22-16-24-42(30-37)50-32(2)48-44(5,6)46(50,9)10/h11-30H,1-10H3.

What are the key properties of 2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole?

2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole has a molecular weight of 658.93 g/mol, XLogP of 11.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole is sourced from PubChem (CID 135250554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).