2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C125H93F15Ir3N23-9 — CID 158141578

IUPAC2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/6C17H13F2N2.C8H4F3N4.C8H6N3.C7H5N4.3Ir/c6*1-12-13(2)21(17-9-5-15(19)6-10-17)11-20(12)16-7-3-14(18)4-8-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-2-5-9-7(3-1)8-4-6-10-11-8;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*3-9H,1-2H3;1-4H;1-6H;1-5H;;;/q9*-1;;;
InChIKeyCKPDBBONTXQKHD-UHFFFAOYSA-N
MW2778.90 g/mol
LogP22.60
Rot. Bonds15

About 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 158141578) has the molecular formula C125H93F15Ir3N23-9 and a molecular weight of 2778.90 g/mol. Its IUPAC name is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID158141578
Molecular FormulaC125H93F15Ir3N23-9
Molecular Weight2778.90 g/mol
Exact Mass2779.67
IUPAC Name2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/6C17H13F2N2.C8H4F3N4.C8H6N3.C7H5N4.3Ir/c6*1-12-13(2)21(17-9-5-15(19)6-10-17)11-20(12)16-7-3-14(18)4-8-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-2-5-9-7(3-1)8-4-6-10-11-8;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*3-9H,1-2H3;1-4H;1-6H;1-5H;;;/q9*-1;;;
InChIKeyCKPDBBONTXQKHD-UHFFFAOYSA-N
XLogP22.60
TPSA198.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002778.90
LogP ≤ 522.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Tetrakis(dimethyl(phenyl)phosphanium);bis(osmium(2+));bis(2-pyridin-2-ylpyridine);3-(trifluoromethyl)-5-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-1,4-diaza-2-azanidacyclopenta-3,5-diene;3-(trifluoromethyl)-5-[5-(trifluoromethyl)-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl]-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 168338209
Platinum(2+);3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)pyrazol-1-ide;2-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine
CID 168346600
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 57668487
bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738133
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-(2,4-difluorophenyl)-2H-benzimidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738178
iridium;bis(3-phenyl-1-phenyl-2H-benzimidazol-3-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738195
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738240
bis(4,5-dimethyl-1-phenyl-3-phenyl-2H-imidazol-1-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738246
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-(2,4-difluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738247
bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738274
bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-4,5-diphenyl-2H-imidazol-3-ium-2-ide);iridium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine
CID 57738279
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-(2,4-difluorophenyl)-4,5-diphenyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738359

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 158141578) is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](-c2ccc(F)cc2)[c-]n1-c1[c-]cc(F)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1.
What is the InChIKey of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is CKPDBBONTXQKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/6C17H13F2N2.C8H4F3N4.C8H6N3.C7H5N4.3Ir/c6*1-12-13(2)21(17-9-5-15(19)6-10-17)11-20(12)16-7-3-14(18)4-8-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-2-5-9-7(3-1)8-4-6-10-11-8;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*3-9H,1-2H3;1-4H;1-6H;1-5H;;;/q9*-1;;;.
What are the key properties of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2778.90 g/mol, XLogP of 22.60, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 158141578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).