tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));bis(5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide)

C119H115F18Ir3N24O4 — CID 157313447

About tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));bis(5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide)

tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));bis(5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide) (PubChem CID 157313447) has the molecular formula C119H115F18Ir3N24O4 and a molecular weight of 2864.01 g/mol. Its IUPAC name is tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));bis(5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide).

Molecular Properties

• Compound Name: tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));bis(5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide)
• PubChem CID: 157313447
• Molecular Formula: C119H115F18Ir3N24O4
• Molecular Weight: 2864.01 g/mol
• Exact Mass: 2864.81
• IUPAC Name: tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));bis(5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide)
• SMILES: CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)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(-c2nccn2-c2ccccc2)[n-]n1.FC(F)(F)c1cc(-c2nccn2-c2ccccc2)[n-]n1.[Ir+3].[Ir+3].[Ir+3].c1ccc(-c2cnn[n-]2)nc1
• InChI: InChI=1S/4C16H20FN2O.2C13H8F3N4.2C11H7F4N2.C7H5N4.3Ir/c4*1-6-20-14-9-11(17)7-8-12(14)13-10-15(16(2,3)4)19(5)18-13;2*14-13(15,16)11-8-10(18-19-11)12-17-6-7-20(12)9-4-2-1-3-5-9;2*1-17-10(11(13,14)15)6-9(16-17)7-2-4-8(12)5-3-7;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h4*7,9-10H,6H2,1-5H3;2*1-8H;2*2,4-6H,1H3;1-5H;;;/q9*-1;3*+3
• InChIKey: SUXQXFJROQIUQS-UHFFFAOYSA-N
• XLogP: 27.29
• TPSA: 286.23 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2864.01
LogP ≤ 5	27.29
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 tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));bis(5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide)?

The IUPAC name of tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));bis(5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide) (CID 157313447) is tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));bis(5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide).

What is the SMILES notation for tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));bis(5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide)?

The canonical SMILES for tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));bis(5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide) is CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)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(-c2nccn2-c2ccccc2)[n-]n1.FC(F)(F)c1cc(-c2nccn2-c2ccccc2)[n-]n1.[Ir+3].[Ir+3].[Ir+3].c1ccc(-c2cnn[n-]2)nc1.

What is the InChIKey of tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));bis(5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide)?

The InChIKey is SUXQXFJROQIUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H20FN2O.2C13H8F3N4.2C11H7F4N2.C7H5N4.3Ir/c4*1-6-20-14-9-11(17)7-8-12(14)13-10-15(16(2,3)4)19(5)18-13;2*14-13(15,16)11-8-10(18-19-11)12-17-6-7-20(12)9-4-2-1-3-5-9;2*1-17-10(11(13,14)15)6-9(16-17)7-2-4-8(12)5-3-7;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h4*7,9-10H,6H2,1-5H3;2*1-8H;2*2,4-6H,1H3;1-5H;;;/q9*-1;3*+3.

What are the key properties of tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));bis(5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide)?

tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));bis(5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide) has a molecular weight of 2864.01 g/mol, XLogP of 27.29, 19 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);tris(iridium(3+));bis(5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide) is sourced from PubChem (CID 157313447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).