2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C159H142F3Ir4N31-12 — CID 159140660

IUPAC2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/8C16H15N2.C8H4F3N4.C8H7N4.C8H6N3.C7H5N4.4Ir/c8*1-12-8-9-14(13(2)10-12)18-11-17(3)15-6-4-5-7-16(15)18;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-6-10-8(12-11-6)7-4-2-3-5-9-7;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;;;;/h8*4-8,10H,1-3H3;1-4H;2-5H,1H3;1-6H;1-5H;;;;/q12*-1;;;;
InChIKeyNXNCARLMPUPNAZ-UHFFFAOYSA-N
MW3312.96 g/mol
LogP25.28
Rot. Bonds12

About 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 159140660) has the molecular formula C159H142F3Ir4N31-12 and a molecular weight of 3312.96 g/mol. Its IUPAC name is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID159140660
Molecular FormulaC159H142F3Ir4N31-12
Molecular Weight3312.96 g/mol
Exact Mass3314.06
IUPAC Name2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/8C16H15N2.C8H4F3N4.C8H7N4.C8H6N3.C7H5N4.4Ir/c8*1-12-8-9-14(13(2)10-12)18-11-17(3)15-6-4-5-7-16(15)18;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-6-10-8(12-11-6)7-4-2-3-5-9-7;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;;;;/h8*4-8,10H,1-3H3;1-4H;2-5H,1H3;1-6H;1-5H;;;;/q12*-1;;;;
InChIKeyNXNCARLMPUPNAZ-UHFFFAOYSA-N
XLogP25.28
TPSA268.67 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003312.96
LogP ≤ 525.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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
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
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 57668487
bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738094
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-(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
iridium;bis(3-phenyl-1-phenyl-2H-benzimidazol-3-ium-2-ide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738282
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
iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(1,4,5-triphenyl-3-phenyl-2H-imidazol-1-ium-2-ide)
CID 57738406

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 159140660) is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1c[c-]c(-n2[c-][n+](C)c3ccccc32)c(C)c1.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[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;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is NXNCARLMPUPNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/8C16H15N2.C8H4F3N4.C8H7N4.C8H6N3.C7H5N4.4Ir/c8*1-12-8-9-14(13(2)10-12)18-11-17(3)15-6-4-5-7-16(15)18;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-6-10-8(12-11-6)7-4-2-3-5-9-7;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;;;;/h8*4-8,10H,1-3H3;1-4H;2-5H,1H3;1-6H;1-5H;;;;/q12*-1;;;;.
What are the key properties of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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 3312.96 g/mol, XLogP of 25.28, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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 159140660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).