Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C₁₁₆H₉₀F₂₁Ir₃N₂₄O₄ — CID 161358422

About Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 161358422) has the molecular formula C₁₁₆H₉₀F₂₁Ir₃N₂₄O₄ and a molecular weight of 2859.77 g/mol. Its IUPAC name is bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 161358422
• Molecular Formula: C₁₁₆H₉₀F₂₁Ir₃N₂₄O₄
• Molecular Weight: 2859.77 g/mol
• Exact Mass: 2860.61
• IUPAC Name: bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: CCOc1cc(F)c[c-]c1-c1ccn(-c2ccccc2)n1.CCOc1cc(F)c[c-]c1-c1ccn(-c2ccccc2)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.Cn1nc(-c2[c-]cc(F)cc2)cc1C(F)(F)F.Cn1nc(-c2[c-]cc(F)cc2)cc1C(F)(F)F.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2nccn2-c2ccccc2)[n-]n1.FC(F)(F)c1n[n-]c(-c2nccn2-c2ccccc2)n1.[Ir+3].[Ir+3].[Ir+3]
• InChI: InChI=1S/2C17H14FN2O.C13H8F3N4.2C13H14FN2O.C12H7F3N5.2C11H7F4N2.C9H5F3N3.3Ir/c2*1-2-21-17-12-13(18)8-9-15(17)16-10-11-20(19-16)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;2*1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;13-12(14,15)11-17-9(18-19-11)10-16-6-7-20(10)8-4-2-1-3-5-8;2*1-17-10(11(13,14)15)6-9(16-17)7-2-4-8(12)5-3-7;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;/h2*3-8,10-12H,2H2,1H3;1-8H;2*5,7-9H,3-4H2,1-2H3;1-7H;2*2,4-6H,1H3;1-5H;;;/q9*-1;3*+3
• InChIKey: UKWWDRMJXRUEIJ-UHFFFAOYSA-N
• XLogP: 26.99
• TPSA: 286.23 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2859.77
LogP ≤ 5	26.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

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-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 161358422) is bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CCOc1cc(F)c[c-]c1-c1ccn(-c2ccccc2)n1.CCOc1cc(F)c[c-]c1-c1ccn(-c2ccccc2)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.Cn1nc(-c2[c-]cc(F)cc2)cc1C(F)(F)F.Cn1nc(-c2[c-]cc(F)cc2)cc1C(F)(F)F.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2nccn2-c2ccccc2)[n-]n1.FC(F)(F)c1n[n-]c(-c2nccn2-c2ccccc2)n1.[Ir+3].[Ir+3].[Ir+3].

What is the InChIKey of Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is UKWWDRMJXRUEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14FN2O.C13H8F3N4.2C13H14FN2O.C12H7F3N5.2C11H7F4N2.C9H5F3N3.3Ir/c2*1-2-21-17-12-13(18)8-9-15(17)16-10-11-20(19-16)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;2*1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;13-12(14,15)11-17-9(18-19-11)10-16-6-7-20(10)8-4-2-1-3-5-8;2*1-17-10(11(13,14)15)6-9(16-17)7-2-4-8(12)5-3-7;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;/h2*3-8,10-12H,2H2,1H3;1-8H;2*5,7-9H,3-4H2,1-2H3;1-7H;2*2,4-6H,1H3;1-5H;;;/q9*-1;3*+3.

What are the key properties of Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 2859.77 g/mol, XLogP of 26.99, 23 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 161358422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161358422 — identifiers, structure, computed properties (public domain)

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