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

C187H134F3Ir3N24-9 — CID 158081596

IUPACtris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tetrakis(1-methyl-3-(2H-naphthalen-2-id-1-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESC[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c(-c2ccccc2)c1-c1ccccc1.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c(-c2ccccc2)c1-c1ccccc1.C[n+]1[c-]n(-c2[c-]ccc3ccccc23)c(-c2ccccc2)c1-c1ccccc1.C[n+]1[c-]n(-c2[c-]ccc3ccccc23)c(-c2ccccc2)c1-c1ccccc1.C[n+]1[c-]n(-c2[c-]ccc3ccccc23)c(-c2ccccc2)c1-c1ccccc1.C[n+]1[c-]n(-c2[c-]ccc3ccccc23)c(-c2ccccc2)c1-c1ccccc1.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/2C30H21N2.4C26H19N2.C9H5F3N3.C8H7N4.C6H4N5.3Ir/c2*1-31-21-32(28-20-24-16-8-9-17-25(24)26-18-10-11-19-27(26)28)30(23-14-6-3-7-15-23)29(31)22-12-4-2-5-13-22;4*1-27-19-28(24-18-10-16-20-11-8-9-17-23(20)24)26(22-14-6-3-7-15-22)25(27)21-12-4-2-5-13-21;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*2-19H,1H3;4*2-17H,1H3;1-5H;2-5H,1H3;1-4H;;;/q9*-1;;;
InChIKeyOCEOBMKAMPWAMS-UHFFFAOYSA-N
MW3350.94 g/mol
LogP37.45
Rot. Bonds21

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

tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tetrakis(1-methyl-3-(2H-naphthalen-2-id-1-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 158081596) has the molecular formula C187H134F3Ir3N24-9 and a molecular weight of 3350.94 g/mol. Its IUPAC name is tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tetrakis(1-methyl-3-(2H-naphthalen-2-id-1-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);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 Nametris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tetrakis(1-methyl-3-(2H-naphthalen-2-id-1-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID158081596
Molecular FormulaC187H134F3Ir3N24-9
Molecular Weight3350.94 g/mol
Exact Mass3351.01
IUPAC Nametris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tetrakis(1-methyl-3-(2H-naphthalen-2-id-1-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESC[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c(-c2ccccc2)c1-c1ccccc1.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c(-c2ccccc2)c1-c1ccccc1.C[n+]1[c-]n(-c2[c-]ccc3ccccc23)c(-c2ccccc2)c1-c1ccccc1.C[n+]1[c-]n(-c2[c-]ccc3ccccc23)c(-c2ccccc2)c1-c1ccccc1.C[n+]1[c-]n(-c2[c-]ccc3ccccc23)c(-c2ccccc2)c1-c1ccccc1.C[n+]1[c-]n(-c2[c-]ccc3ccccc23)c(-c2ccccc2)c1-c1ccccc1.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/2C30H21N2.4C26H19N2.C9H5F3N3.C8H7N4.C6H4N5.3Ir/c2*1-31-21-32(28-20-24-16-8-9-17-25(24)26-18-10-11-19-27(26)28)30(23-14-6-3-7-15-23)29(31)22-12-4-2-5-13-22;4*1-27-19-28(24-18-10-16-20-11-8-9-17-23(20)24)26(22-14-6-3-7-15-22)25(27)21-12-4-2-5-13-21;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*2-19H,1H3;4*2-17H,1H3;1-5H;2-5H,1H3;1-4H;;;/q9*-1;;;
InChIKeyOCEOBMKAMPWAMS-UHFFFAOYSA-N
XLogP37.45
TPSA211.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003350.94
LogP ≤ 537.45
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;tetrakis(1-methyl-3-(2H-naphthalen-2-id-1-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);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

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;tetrakis(1-methyl-3-(2H-naphthalen-2-id-1-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);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 tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tetrakis(1-methyl-3-(2H-naphthalen-2-id-1-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 158081596) is tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tetrakis(1-methyl-3-(2H-naphthalen-2-id-1-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);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 tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tetrakis(1-methyl-3-(2H-naphthalen-2-id-1-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);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 tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tetrakis(1-methyl-3-(2H-naphthalen-2-id-1-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c(-c2ccccc2)c1-c1ccccc1.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c(-c2ccccc2)c1-c1ccccc1.C[n+]1[c-]n(-c2[c-]ccc3ccccc23)c(-c2ccccc2)c1-c1ccccc1.C[n+]1[c-]n(-c2[c-]ccc3ccccc23)c(-c2ccccc2)c1-c1ccccc1.C[n+]1[c-]n(-c2[c-]ccc3ccccc23)c(-c2ccccc2)c1-c1ccccc1.C[n+]1[c-]n(-c2[c-]ccc3ccccc23)c(-c2ccccc2)c1-c1ccccc1.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;tetrakis(1-methyl-3-(2H-naphthalen-2-id-1-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);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 OCEOBMKAMPWAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H21N2.4C26H19N2.C9H5F3N3.C8H7N4.C6H4N5.3Ir/c2*1-31-21-32(28-20-24-16-8-9-17-25(24)26-18-10-11-19-27(26)28)30(23-14-6-3-7-15-23)29(31)22-12-4-2-5-13-22;4*1-27-19-28(24-18-10-16-20-11-8-9-17-23(20)24)26(22-14-6-3-7-15-22)25(27)21-12-4-2-5-13-21;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*2-19H,1H3;4*2-17H,1H3;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;tetrakis(1-methyl-3-(2H-naphthalen-2-id-1-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tetrakis(1-methyl-3-(2H-naphthalen-2-id-1-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);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 3350.94 g/mol, XLogP of 37.45, 21 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;tetrakis(1-methyl-3-(2H-naphthalen-2-id-1-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);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 158081596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).