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

C49H40F5IrN8O2 — CID 58898662

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

bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide (PubChem CID 58898662) has the molecular formula C49H40F5IrN8O2 and a molecular weight of 1060.12 g/mol. Its IUPAC name is bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide.

Molecular Properties

• Compound Name: bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
• PubChem CID: 58898662
• Molecular Formula: C49H40F5IrN8O2
• Molecular Weight: 1060.12 g/mol
• Exact Mass: 1060.28
• IUPAC Name: bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
• SMILES: CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.FC(F)(F)c1cc(-c2nccn2-c2ccccc2)[n-]n1.[Ir+3]
• InChI: InChI=1S/2C18H16FN2O.C13H8F3N4.Ir/c2*1-2-22-18-12-15(19)8-9-16(18)17-10-11-21(20-17)13-14-6-4-3-5-7-14;14-13(15,16)11-8-10(18-19-11)12-17-6-7-20(12)9-4-2-1-3-5-9;/h2*3-8,10-12H,2,13H2,1H3;1-8H;/q3*-1;+3
• InChIKey: POJQSPZUBINRTQ-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 98.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.12
LogP ≤ 5	10.78
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(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide?

The IUPAC name of bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide (CID 58898662) is bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide.

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

The canonical SMILES for bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide is CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.FC(F)(F)c1cc(-c2nccn2-c2ccccc2)[n-]n1.[Ir+3].

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

The InChIKey is POJQSPZUBINRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16FN2O.C13H8F3N4.Ir/c2*1-2-22-18-12-15(19)8-9-16(18)17-10-11-21(20-17)13-14-6-4-3-5-7-14;14-13(15,16)11-8-10(18-19-11)12-17-6-7-20(12)9-4-2-1-3-5-9;/h2*3-8,10-12H,2,13H2,1H3;1-8H;/q3*-1;+3.

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

bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide has a molecular weight of 1060.12 g/mol, XLogP of 10.78, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide is sourced from PubChem (CID 58898662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).