bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium;tris(iridium(3+));bis(3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C130H117F19Ir4N31O7-2 — CID 158725028

About bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium;tris(iridium(3+));bis(3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium;tris(iridium(3+));bis(3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 158725028) has the molecular formula C130H117F19Ir4N31O7-2 and a molecular weight of 3355.41 g/mol. Its IUPAC name is bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium;tris(iridium(3+));bis(3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium;tris(iridium(3+));bis(3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 158725028
• Molecular Formula: C130H117F19Ir4N31O7-2
• Molecular Weight: 3355.41 g/mol
• Exact Mass: 3356.80
• IUPAC Name: bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium;tris(iridium(3+));bis(3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.Cn1ccnc1-c1nc(C(F)(F)F)n[n-]1.Cn1ccnc1-c1nc(C(F)(F)F)n[n-]1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir+3].[Ir+3].[Ir+3].[Ir]
• InChI: InChI=1S/2C18H16FN2O.3C13H14FN2O.2C12H12FN2O.C9H5F3N3.C8H4F3N4.2C7H5F3N5.4Ir/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;3*1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;2*1-3-16-12-8-9(13)4-5-10(12)11-6-7-15(2)14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*1-15-3-2-11-5(15)4-12-6(14-13-4)7(8,9)10;;;;/h2*3-8,10-12H,2,13H2,1H3;3*5,7-9H,3-4H2,1-2H3;2*4,6-8H,3H2,1-2H3;1-5H;1-4H;2*2-3H,1H3;;;;/q11*-1;;3*+3
• InChIKey: AJHQDHRLCNGJKV-UHFFFAOYSA-N
• XLogP: 26.78
• TPSA: 397.40 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3355.41
LogP ≤ 5	26.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

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);tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium;tris(iridium(3+));bis(3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium;tris(iridium(3+));bis(3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 158725028) is bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium;tris(iridium(3+));bis(3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

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

The canonical SMILES for bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium;tris(iridium(3+));bis(3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.Cn1ccnc1-c1nc(C(F)(F)F)n[n-]1.Cn1ccnc1-c1nc(C(F)(F)F)n[n-]1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir+3].[Ir+3].[Ir+3].[Ir].

What is the InChIKey of bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium;tris(iridium(3+));bis(3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is AJHQDHRLCNGJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16FN2O.3C13H14FN2O.2C12H12FN2O.C9H5F3N3.C8H4F3N4.2C7H5F3N5.4Ir/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;3*1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;2*1-3-16-12-8-9(13)4-5-10(12)11-6-7-15(2)14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*1-15-3-2-11-5(15)4-12-6(14-13-4)7(8,9)10;;;;/h2*3-8,10-12H,2,13H2,1H3;3*5,7-9H,3-4H2,1-2H3;2*4,6-8H,3H2,1-2H3;1-5H;1-4H;2*2-3H,1H3;;;;/q11*-1;;3*+3.

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

bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium;tris(iridium(3+));bis(3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 3355.41 g/mol, XLogP of 26.78, 32 rotatable bonds, 0 hydrogen bond donors, and 34 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);tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium;tris(iridium(3+));bis(3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 158725028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).