2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C137H82F15Ir3N24-9 — CID 159579047

IUPAC2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.[Ir].[Ir].[Ir].c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/6C19H11F2N2.C8H4F3N4.C8H7N4.C7H5N4.3Ir/c6*20-14-5-3-7-16(11-14)22-13-23(17-8-4-6-15(21)12-17)19-10-2-1-9-18(19)22;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;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*1-7,9-12H;1-4H;2-5H,1H3;1-5H;;;/q9*-1;;;
InChIKeyQOEITBZWQBXBQU-UHFFFAOYSA-N
MW2925.95 g/mol
LogP25.52
Rot. Bonds15

About 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 159579047) has the molecular formula C137H82F15Ir3N24-9 and a molecular weight of 2925.95 g/mol. Its IUPAC name is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID159579047
Molecular FormulaC137H82F15Ir3N24-9
Molecular Weight2925.95 g/mol
Exact Mass2926.59
IUPAC Name2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.[Ir].[Ir].[Ir].c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/6C19H11F2N2.C8H4F3N4.C8H7N4.C7H5N4.3Ir/c6*20-14-5-3-7-16(11-14)22-13-23(17-8-4-6-15(21)12-17)19-10-2-1-9-18(19)22;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;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*1-7,9-12H;1-4H;2-5H,1H3;1-5H;;;/q9*-1;;;
InChIKeyQOEITBZWQBXBQU-UHFFFAOYSA-N
XLogP25.52
TPSA211.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002925.95
LogP ≤ 525.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine with MolForge

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Related Compounds

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
bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738133
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
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
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-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium
CID 57738257
bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738261
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-(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
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 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 159579047) is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.[Ir].[Ir].[Ir].c1ccc(-c2cnn[n-]2)nc1.
What is the InChIKey of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is QOEITBZWQBXBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/6C19H11F2N2.C8H4F3N4.C8H7N4.C7H5N4.3Ir/c6*20-14-5-3-7-16(11-14)22-13-23(17-8-4-6-15(21)12-17)19-10-2-1-9-18(19)22;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;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*1-7,9-12H;1-4H;2-5H,1H3;1-5H;;;/q9*-1;;;.
What are the key properties of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2925.95 g/mol, XLogP of 25.52, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 159579047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).