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

C37H32F5IrN8O2 — CID 58898691

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

bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide (PubChem CID 58898691) has the molecular formula C37H32F5IrN8O2 and a molecular weight of 907.92 g/mol. Its IUPAC name is bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide.

Molecular Properties

• Compound Name: bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
• PubChem CID: 58898691
• Molecular Formula: C37H32F5IrN8O2
• Molecular Weight: 907.92 g/mol
• Exact Mass: 908.22
• IUPAC Name: bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
• SMILES: CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(C)n1.FC(F)(F)c1cc(-c2nccn2-c2ccccc2)[n-]n1.[Ir+3]
• InChI: InChI=1S/C13H8F3N4.2C12H12FN2O.Ir/c14-13(15,16)11-8-10(18-19-11)12-17-6-7-20(12)9-4-2-1-3-5-9;2*1-3-16-12-8-9(13)4-5-10(12)11-6-7-15(2)14-11;/h1-8H;2*4,6-8H,3H2,1-2H3;/q3*-1;+3
• InChIKey: SRXMDLGSVBXRMZ-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 98.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.92
LogP ≤ 5	7.76
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 bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide?

The IUPAC name of bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide (CID 58898691) is bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide.

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

The canonical SMILES for bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide is CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(C)n1.FC(F)(F)c1cc(-c2nccn2-c2ccccc2)[n-]n1.[Ir+3].

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

The InChIKey is SRXMDLGSVBXRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N4.2C12H12FN2O.Ir/c14-13(15,16)11-8-10(18-19-11)12-17-6-7-20(12)9-4-2-1-3-5-9;2*1-3-16-12-8-9(13)4-5-10(12)11-6-7-15(2)14-11;/h1-8H;2*4,6-8H,3H2,1-2H3;/q3*-1;+3.

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

bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide has a molecular weight of 907.92 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide is sourced from PubChem (CID 58898691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).