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

C97H83F9Ir3N20O4+ — CID 159818093

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

bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;tris(iridium(3+));3-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;2-[1-(trifluoromethyl)-2-aza-1-azonia-3-azanidacyclopenta-1,4-dien-4-yl]pyridine (PubChem CID 159818093) has the molecular formula C97H83F9Ir3N20O4+ and a molecular weight of 2340.50 g/mol. Its IUPAC name is bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;tris(iridium(3+));3-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;2-[1-(trifluoromethyl)-2-aza-1-azonia-3-azanidacyclopenta-1,4-dien-4-yl]pyridine.

Molecular Properties

• Compound Name: bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;tris(iridium(3+));3-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;2-[1-(trifluoromethyl)-2-aza-1-azonia-3-azanidacyclopenta-1,4-dien-4-yl]pyridine
• PubChem CID: 159818093
• Molecular Formula: C97H83F9Ir3N20O4+
• Molecular Weight: 2340.50 g/mol
• Exact Mass: 2341.56
• IUPAC Name: bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;tris(iridium(3+));3-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;2-[1-(trifluoromethyl)-2-aza-1-azonia-3-azanidacyclopenta-1,4-dien-4-yl]pyridine
• SMILES: CCOc1cc(F)c[c-]c1-c1cc(CC)n(C)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.FC(F)(F)[n+]1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ncn[n-]1.c1ccc(-c2cnn[n-]2)nc1
• InChI: InChI=1S/2C18H16FN2O.C14H16FN2O.C13H14FN2O.C11H6F2N.C8H5F3N4.C8H5N3.C7H5N4.3Ir/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;1-4-11-9-13(16-17(11)3)12-7-6-10(15)8-14(12)18-5-2;1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)15-5-7(13-14-15)6-3-1-2-4-12-6;1-2-4-7(5-3-1)8-9-6-10-11-8;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h2*3-8,10-12H,2,13H2,1H3;6,8-9H,4-5H2,1-3H3;5,7-9H,3-4H2,1-2H3;1-4,6-7H;1-5H;1-4,6H;1-5H;;;/q5*-1;;-2;-1;3*+3
• InChIKey: DUKXOLCBXZIQNS-UHFFFAOYSA-N
• XLogP: 18.85
• TPSA: 257.50 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2340.50
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;tris(iridium(3+));3-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;2-[1-(trifluoromethyl)-2-aza-1-azonia-3-azanidacyclopenta-1,4-dien-4-yl]pyridine?

The IUPAC name of bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;tris(iridium(3+));3-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;2-[1-(trifluoromethyl)-2-aza-1-azonia-3-azanidacyclopenta-1,4-dien-4-yl]pyridine (CID 159818093) is bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;tris(iridium(3+));3-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;2-[1-(trifluoromethyl)-2-aza-1-azonia-3-azanidacyclopenta-1,4-dien-4-yl]pyridine.

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

The canonical SMILES for bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;tris(iridium(3+));3-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;2-[1-(trifluoromethyl)-2-aza-1-azonia-3-azanidacyclopenta-1,4-dien-4-yl]pyridine is CCOc1cc(F)c[c-]c1-c1cc(CC)n(C)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.FC(F)(F)[n+]1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ncn[n-]1.c1ccc(-c2cnn[n-]2)nc1.

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

The InChIKey is DUKXOLCBXZIQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16FN2O.C14H16FN2O.C13H14FN2O.C11H6F2N.C8H5F3N4.C8H5N3.C7H5N4.3Ir/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;1-4-11-9-13(16-17(11)3)12-7-6-10(15)8-14(12)18-5-2;1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)15-5-7(13-14-15)6-3-1-2-4-12-6;1-2-4-7(5-3-1)8-9-6-10-11-8;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h2*3-8,10-12H,2,13H2,1H3;6,8-9H,4-5H2,1-3H3;5,7-9H,3-4H2,1-2H3;1-4,6-7H;1-5H;1-4,6H;1-5H;;;/q5*-1;;-2;-1;3*+3.

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

bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;tris(iridium(3+));3-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;2-[1-(trifluoromethyl)-2-aza-1-azonia-3-azanidacyclopenta-1,4-dien-4-yl]pyridine has a molecular weight of 2340.50 g/mol, XLogP of 18.85, 22 rotatable bonds, 0 hydrogen bond donors, and 20 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);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;tris(iridium(3+));3-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;2-[1-(trifluoromethyl)-2-aza-1-azonia-3-azanidacyclopenta-1,4-dien-4-yl]pyridine is sourced from PubChem (CID 159818093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).