tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide)

C127H110F3Ir3N24-9 — CID 158288509

IUPACtris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide)
SMILESCc1c(C)[n+](C)[c-]n1-c1[c-]c2ccccc2c2ccccc12.Cc1c(C)[n+](C)[c-]n1-c1[c-]c2ccccc2c2ccccc12.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc2ccccc12.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/2C20H17N2.4C16H15N2.C9H5F3N3.C8H7N4.C6H4N5.3Ir/c2*1-14-15(2)22(13-21(14)3)20-12-16-8-4-5-9-17(16)18-10-6-7-11-19(18)20;4*1-12-13(2)18(11-17(12)3)16-10-6-8-14-7-4-5-9-15(14)16;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h2*4-11H,1-3H3;4*4-9H,1-3H3;1-5H;2-5H,1H3;1-4H;;;/q9*-1;;;
InChIKeyAWJUNVIPUAOQRN-UHFFFAOYSA-N
MW2606.09 g/mol
LogP21.15
Rot. Bonds9

About tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide)

tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide) (PubChem CID 158288509) has the molecular formula C127H110F3Ir3N24-9 and a molecular weight of 2606.09 g/mol. Its IUPAC name is tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide).

Molecular Properties

Compound Nametris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide)
PubChem CID158288509
Molecular FormulaC127H110F3Ir3N24-9
Molecular Weight2606.09 g/mol
Exact Mass2606.82
IUPAC Nametris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide)
SMILESCc1c(C)[n+](C)[c-]n1-c1[c-]c2ccccc2c2ccccc12.Cc1c(C)[n+](C)[c-]n1-c1[c-]c2ccccc2c2ccccc12.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc2ccccc12.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/2C20H17N2.4C16H15N2.C9H5F3N3.C8H7N4.C6H4N5.3Ir/c2*1-14-15(2)22(13-21(14)3)20-12-16-8-4-5-9-17(16)18-10-6-7-11-19(18)20;4*1-12-13(2)18(11-17(12)3)16-10-6-8-14-7-4-5-9-15(14)16;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h2*4-11H,1-3H3;4*4-9H,1-3H3;1-5H;2-5H,1H3;1-4H;;;/q9*-1;;;
InChIKeyAWJUNVIPUAOQRN-UHFFFAOYSA-N
XLogP21.15
TPSA211.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002606.09
LogP ≤ 521.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide) 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
3-[Difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 44555058
iridium;bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738126
iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide)
CID 57738166
bis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738171
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-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
1-(4,6,8a,10c-tetrahydro-2H-pyren-2-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738252
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

Frequently Asked Questions

What is the IUPAC name of tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide)?
The IUPAC name of tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide) (CID 158288509) is tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide).
What is the SMILES notation for tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide)?
The canonical SMILES for tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide) is Cc1c(C)[n+](C)[c-]n1-c1[c-]c2ccccc2c2ccccc12.Cc1c(C)[n+](C)[c-]n1-c1[c-]c2ccccc2c2ccccc12.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc2ccccc12.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].c1ccc(-c2nnn[n-]2)nc1.
What is the InChIKey of tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide)?
The InChIKey is AWJUNVIPUAOQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17N2.4C16H15N2.C9H5F3N3.C8H7N4.C6H4N5.3Ir/c2*1-14-15(2)22(13-21(14)3)20-12-16-8-4-5-9-17(16)18-10-6-7-11-19(18)20;4*1-12-13(2)18(11-17(12)3)16-10-6-8-14-7-4-5-9-15(14)16;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h2*4-11H,1-3H3;4*4-9H,1-3H3;1-5H;2-5H,1H3;1-4H;;;/q9*-1;;;.
What are the key properties of tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide)?
tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide) has a molecular weight of 2606.09 g/mol, XLogP of 21.15, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide);bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide) is sourced from PubChem (CID 158288509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).