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

C126H124F3Ir4N31O16-12 — CID 158773463

IUPAC2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCOc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/8C12H13N2O2.C9H5F3N3.C8H6N3.C7H5N4.C6H4N5.4Ir/c8*1-13-6-7-14(9-13)11-5-4-10(15-2)8-12(11)16-3;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;1-2-4-8-6(3-1)7-5-9-11-10-7;1-2-4-7-5(3-1)6-8-10-11-9-6;;;;/h8*4,6-8H,1-3H3;1-5H;1-6H;1-5H;1-4H;;;;/q12*-1;;;;
InChIKeyJLMWRFMRSGFXLE-UHFFFAOYSA-N
MW3154.44 g/mol
LogP10.95
Rot. Bonds28

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

2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 158773463) has the molecular formula C126H124F3Ir4N31O16-12 and a molecular weight of 3154.44 g/mol. Its IUPAC name is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;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 Name2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID158773463
Molecular FormulaC126H124F3Ir4N31O16-12
Molecular Weight3154.44 g/mol
Exact Mass3155.84
IUPAC Name2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCOc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/8C12H13N2O2.C9H5F3N3.C8H6N3.C7H5N4.C6H4N5.4Ir/c8*1-13-6-7-14(9-13)11-5-4-10(15-2)8-12(11)16-3;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;1-2-4-8-6(3-1)7-5-9-11-10-7;1-2-4-7-5(3-1)6-8-10-11-9-6;;;;/h8*4,6-8H,1-3H3;1-5H;1-6H;1-5H;1-4H;;;;/q12*-1;;;;
InChIKeyJLMWRFMRSGFXLE-UHFFFAOYSA-N
XLogP10.95
TPSA416.35 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds28
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003154.44
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

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-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;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(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738341
bis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738451
bis(1-(2,4-dimethoxybenzene-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 57738493
Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58898672
Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58898688
Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 58898691
Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 58898692
Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58898701
Bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 58898704
Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);iridium(3+);3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 59359573
2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine
CID 153425424
bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide
CID 153425440

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-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;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 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 158773463) is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;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 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;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 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.COc1c[c-]c(-n2[c-][n+](C)cc2)c(OC)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1.
What is the InChIKey of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;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 JLMWRFMRSGFXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/8C12H13N2O2.C9H5F3N3.C8H6N3.C7H5N4.C6H4N5.4Ir/c8*1-13-6-7-14(9-13)11-5-4-10(15-2)8-12(11)16-3;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;1-2-4-8-6(3-1)7-5-9-11-10-7;1-2-4-7-5(3-1)6-8-10-11-9-6;;;;/h8*4,6-8H,1-3H3;1-5H;1-6H;1-5H;1-4H;;;;/q12*-1;;;;.
What are the key properties of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;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 3154.44 g/mol, XLogP of 10.95, 28 rotatable bonds, 0 hydrogen bond donors, and 35 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-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;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 158773463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).