5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+)

C38H34F5IrN8O2 — CID 58898696

About 5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+)

5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+) (PubChem CID 58898696) has the molecular formula C38H34F5IrN8O2 and a molecular weight of 921.95 g/mol. Its IUPAC name is 5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+).

Molecular Properties

• Compound Name: 5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+)
• PubChem CID: 58898696
• Molecular Formula: C38H34F5IrN8O2
• Molecular Weight: 921.95 g/mol
• Exact Mass: 922.24
• IUPAC Name: 5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+)
• SMILES: CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(C)n1.FC(F)(F)c1cc(-c2nccn2Cc2ccccc2)[n-]n1.[Ir+3]
• InChI: InChI=1S/C14H10F3N4.2C12H12FN2O.Ir/c15-14(16,17)12-8-11(19-20-12)13-18-6-7-21(13)9-10-4-2-1-3-5-10;2*1-3-16-12-8-9(13)4-5-10(12)11-6-7-15(2)14-11;/h1-8H,9H2;2*4,6-8H,3H2,1-2H3;/q3*-1;+3
• InChIKey: KNTVLOCGKMZTPR-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 98.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.95
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+)?

The IUPAC name of 5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+) (CID 58898696) is 5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+).

What is the SMILES notation for 5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+)?

The canonical SMILES for 5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+) is CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(C)n1.FC(F)(F)c1cc(-c2nccn2Cc2ccccc2)[n-]n1.[Ir+3].

What is the InChIKey of 5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+)?

The InChIKey is KNTVLOCGKMZTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N4.2C12H12FN2O.Ir/c15-14(16,17)12-8-11(19-20-12)13-18-6-7-21(13)9-10-4-2-1-3-5-10;2*1-3-16-12-8-9(13)4-5-10(12)11-6-7-15(2)14-11;/h1-8H,9H2;2*4,6-8H,3H2,1-2H3;/q3*-1;+3.

What are the key properties of 5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+)?

5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+) has a molecular weight of 921.95 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+) is sourced from PubChem (CID 58898696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).