[2-[4-[[4-methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

C36H31F3N4O3 — CID 67757995

About [2-[4-[[4-methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[4-methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67757995) has the molecular formula C36H31F3N4O3 and a molecular weight of 624.66 g/mol. Its IUPAC name is [2-[4-[[4-methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[4-[[4-methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 67757995
• Molecular Formula: C36H31F3N4O3
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.23
• IUPAC Name: [2-[4-[[4-methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
• SMILES: CCCc1nc2c(C)cc(-c3cn(Cc4ccc(C(F)(F)F)cc4)cn3)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
• InChI: InChI=1S/C36H31F3N4O3/c1-3-6-33-41-34-23(2)17-27(30-21-42(22-40-30)19-24-11-15-28(16-12-24)36(37,38)39)18-31(34)43(33)20-25-9-13-26(14-10-25)29-7-4-5-8-32(29)46-35(44)45/h4-5,7-18,21-22H,3,6,19-20H2,1-2H3,(H,44,45)
• InChIKey: ATFIWLAPVSERRM-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 82.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The IUPAC name of [2-[4-[[4-methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 67757995) is [2-[4-[[4-methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

What is the SMILES notation for [2-[4-[[4-methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The canonical SMILES for [2-[4-[[4-methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is CCCc1nc2c(C)cc(-c3cn(Cc4ccc(C(F)(F)F)cc4)cn3)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.

What is the InChIKey of [2-[4-[[4-methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The InChIKey is ATFIWLAPVSERRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N4O3/c1-3-6-33-41-34-23(2)17-27(30-21-42(22-40-30)19-24-11-15-28(16-12-24)36(37,38)39)18-31(34)43(33)20-25-9-13-26(14-10-25)29-7-4-5-8-32(29)46-35(44)45/h4-5,7-18,21-22H,3,6,19-20H2,1-2H3,(H,44,45).

What are the key properties of [2-[4-[[4-methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

[2-[4-[[4-methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 624.66 g/mol, XLogP of 9.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[4-methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67757995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).