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

C50H42F5IrN8O2 — CID 58898682

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

bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;iridium(3+) (PubChem CID 58898682) has the molecular formula C50H42F5IrN8O2 and a molecular weight of 1074.15 g/mol. Its IUPAC name is bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;iridium(3+).

Molecular Properties

• Compound Name: bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;iridium(3+)
• PubChem CID: 58898682
• Molecular Formula: C50H42F5IrN8O2
• Molecular Weight: 1074.15 g/mol
• Exact Mass: 1074.30
• IUPAC Name: bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;iridium(3+)
• SMILES: CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.FC(F)(F)c1cc(-c2nccn2Cc2ccccc2)[n-]n1.[Ir+3]
• InChI: InChI=1S/2C18H16FN2O.C14H10F3N4.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;15-14(16,17)12-8-11(19-20-12)13-18-6-7-21(13)9-10-4-2-1-3-5-10;/h2*3-8,10-12H,2,13H2,1H3;1-8H,9H2;/q3*-1;+3
• InChIKey: WQKHXVABPLIMJM-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 98.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.15
LogP ≤ 5	10.84
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);5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;iridium(3+)?

The IUPAC name of bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;iridium(3+) (CID 58898682) is bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;iridium(3+).

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

The canonical SMILES for bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;iridium(3+) is CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.FC(F)(F)c1cc(-c2nccn2Cc2ccccc2)[n-]n1.[Ir+3].

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

The InChIKey is WQKHXVABPLIMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16FN2O.C14H10F3N4.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;15-14(16,17)12-8-11(19-20-12)13-18-6-7-21(13)9-10-4-2-1-3-5-10;/h2*3-8,10-12H,2,13H2,1H3;1-8H,9H2;/q3*-1;+3.

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

bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;iridium(3+) has a molecular weight of 1074.15 g/mol, XLogP of 10.84, 13 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);5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;iridium(3+) is sourced from PubChem (CID 58898682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).