octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C125H107F19Ir4N32-12 — CID 157375372

IUPACoctakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/8C12H11F2N2.C9H5F3N3.C8H6N3.2C6H4N5.4Ir/c8*1-8-9(2)16(7-15(8)3)12-5-4-10(13)6-11(12)14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2-5-9-7(3-1)8-4-6-10-11-8;2*1-2-4-7-5(3-1)6-8-10-11-9-6;;;;/h8*4,6H,1-3H3;1-5H;1-6H;2*1-4H;;;;/q12*-1;;;;
InChIKeyTWLVHQUSGGADSL-UHFFFAOYSA-N
MW3187.28 g/mol
LogP17.37
Rot. Bonds12

About octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 157375372) has the molecular formula C125H107F19Ir4N32-12 and a molecular weight of 3187.28 g/mol. Its IUPAC name is octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Nameoctakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID157375372
Molecular FormulaC125H107F19Ir4N32-12
Molecular Weight3187.28 g/mol
Exact Mass3188.76
IUPAC Nameoctakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/8C12H11F2N2.C9H5F3N3.C8H6N3.2C6H4N5.4Ir/c8*1-8-9(2)16(7-15(8)3)12-5-4-10(13)6-11(12)14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2-5-9-7(3-1)8-4-6-10-11-8;2*1-2-4-7-5(3-1)6-8-10-11-9-6;;;;/h8*4,6H,1-3H3;1-5H;1-6H;2*1-4H;;;;/q12*-1;;;;
InChIKeyTWLVHQUSGGADSL-UHFFFAOYSA-N
XLogP17.37
TPSA281.56 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003187.28
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine with MolForge

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Related Compounds

Platinum(2+);bis(3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine)
CID 155809276
Platinum(II) bis[3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine]
CID 142576013
Dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 139160035
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
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738106
bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738161
bis(1-(2,4-dimethylbenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738226
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738245
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-[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

Frequently Asked Questions

What is the IUPAC name of octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 157375372) is octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1F.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1.
What is the InChIKey of octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is TWLVHQUSGGADSL-UHFFFAOYSA-N. The full InChI is InChI=1S/8C12H11F2N2.C9H5F3N3.C8H6N3.2C6H4N5.4Ir/c8*1-8-9(2)16(7-15(8)3)12-5-4-10(13)6-11(12)14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2-5-9-7(3-1)8-4-6-10-11-8;2*1-2-4-7-5(3-1)6-8-10-11-9-6;;;;/h8*4,6H,1-3H3;1-5H;1-6H;2*1-4H;;;;/q12*-1;;;;.
What are the key properties of octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 3187.28 g/mol, XLogP of 17.37, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 157375372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).