2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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

C135H129F3Ir3N23-9 — CID 159256081

IUPAC2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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
SMILESC=C/[C-]=C(\C)n1[c-][n+](-c2ccc(C)cc2)c(C)c1C.Cc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c(C)c2C)cc1.Cc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c(C)c2C)cc1.Cc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c(C)c2C)cc1.Cc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c(C)c2C)cc1.Cc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c(C)c2C)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/5C19H19N2.C17H19N2.C8H4F3N4.C8H6N3.C7H5N4.3Ir/c5*1-14-5-9-18(10-6-14)20-13-21(17(4)16(20)3)19-11-7-15(2)8-12-19;1-6-7-14(3)18-12-19(16(5)15(18)4)17-10-8-13(2)9-11-17;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;;;/h5*5-11H,1-4H3;6,8-11H,1H2,2-5H3;1-4H;1-6H;1-5H;;;/q9*-1;;;
InChIKeyMTZNBPKMPJRHDF-UHFFFAOYSA-N
MW2707.32 g/mol
LogP24.38
Rot. Bonds16

About 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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 159256081) has the molecular formula C135H129F3Ir3N23-9 and a molecular weight of 2707.32 g/mol. Its IUPAC name is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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 CID159256081
Molecular FormulaC135H129F3Ir3N23-9
Molecular Weight2707.32 g/mol
Exact Mass2707.97
IUPAC Name2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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
SMILESC=C/[C-]=C(\C)n1[c-][n+](-c2ccc(C)cc2)c(C)c1C.Cc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c(C)c2C)cc1.Cc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c(C)c2C)cc1.Cc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c(C)c2C)cc1.Cc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c(C)c2C)cc1.Cc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c(C)c2C)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/5C19H19N2.C17H19N2.C8H4F3N4.C8H6N3.C7H5N4.3Ir/c5*1-14-5-9-18(10-6-14)20-13-21(17(4)16(20)3)19-11-7-15(2)8-12-19;1-6-7-14(3)18-12-19(16(5)15(18)4)17-10-8-13(2)9-11-17;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;;;/h5*5-11H,1-4H3;6,8-11H,1H2,2-5H3;1-4H;1-6H;1-5H;;;/q9*-1;;;
InChIKeyMTZNBPKMPJRHDF-UHFFFAOYSA-N
XLogP24.38
TPSA198.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002707.32
LogP ≤ 524.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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 with MolForge

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Related Compounds

Bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate
CID 139142845
7-[4-[5-Methyl-3,4-bis([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 139236297
2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-3,3a,5,6,7,7a,8,8a-octahydro-1H-pyrrolo[3,4-b]pyrrolizine
CID 23548215
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-4,5-diphenyl-2H-imidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738187
iridium;bis(1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738199
iridium;bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738214
bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-4,5-diphenyl-2H-imidazol-3-ium-2-ide);iridium;2-pyrazol-2-id-3-ylpyridine
CID 57738264
bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-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 57738269
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-(3-fluorobenzene-6-id-1-yl)-3-methyl-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 57738289
bis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-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 57738331
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;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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 159256081) is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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 C=C/[C-]=C(\C)n1[c-][n+](-c2ccc(C)cc2)c(C)c1C.Cc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c(C)c2C)cc1.Cc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c(C)c2C)cc1.Cc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c(C)c2C)cc1.Cc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c(C)c2C)cc1.Cc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c(C)c2C)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;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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 MTZNBPKMPJRHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/5C19H19N2.C17H19N2.C8H4F3N4.C8H6N3.C7H5N4.3Ir/c5*1-14-5-9-18(10-6-14)20-13-21(17(4)16(20)3)19-11-7-15(2)8-12-19;1-6-7-14(3)18-12-19(16(5)15(18)4)17-10-8-13(2)9-11-17;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;;;/h5*5-11H,1-4H3;6,8-11H,1H2,2-5H3;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;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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 2707.32 g/mol, XLogP of 24.38, 16 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;pentakis(4,5-dimethyl-1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-imidazol-3-ium-2-ide);4,5-dimethyl-1-(4-methylphenyl)-3-penta-2,4-dien-2-yl-2H-imidazol-1-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 159256081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).