2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine

C36H22F6IrN7 — CID 59167574

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine
SMILESCc1c[c-]c(-c2ccccn2)c(F)c1.FC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3]
InChIInChI=1S/C13H7F3N5.C12H9FN.C11H6F2N.Ir/c14-13(15,16)10-5-4-8(7-18-10)11-19-12(21-20-11)9-3-1-2-6-17-9;1-9-5-6-10(11(13)8-9)12-4-2-3-7-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-7H;2-5,7-8H,1H3;1-4,6-7H;/q3*-1;+3
InChIKeyIDJGSWZDCHBGFY-UHFFFAOYSA-N
MW858.83 g/mol
LogP8.40
Rot. Bonds4

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine (PubChem CID 59167574) has the molecular formula C36H22F6IrN7 and a molecular weight of 858.83 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine
PubChem CID59167574
Molecular FormulaC36H22F6IrN7
Molecular Weight858.83 g/mol
Exact Mass859.15
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine
SMILESCc1c[c-]c(-c2ccccn2)c(F)c1.FC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3]
InChIInChI=1S/C13H7F3N5.C12H9FN.C11H6F2N.Ir/c14-13(15,16)10-5-4-8(7-18-10)11-19-12(21-20-11)9-3-1-2-6-17-9;1-9-5-6-10(11(13)8-9)12-4-2-3-7-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-7H;2-5,7-8H,1H3;1-4,6-7H;/q3*-1;+3
InChIKeyIDJGSWZDCHBGFY-UHFFFAOYSA-N
XLogP8.40
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.83
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine with MolForge

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Related Compounds

Bis(dimethyl(phenyl)phosphanium);osmium(2+);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);hydrate
CID 168338208
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
2-(4-Fluorobenzene-6-id-1-yl)pyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807152
2-Phenylpyridine;platinum(2+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807167
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807219
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807302
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807355
Iridium;4-methyl-2-phenylpyridine;3-pyrazol-1-yl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 57596570
iridium;bis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-imidazol-3-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738096
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-(2,4-difluorobenzene-6-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 57738112
iridium;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738159

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine (CID 59167574) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine is Cc1c[c-]c(-c2ccccn2)c(F)c1.FC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine?
The InChIKey is IDJGSWZDCHBGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N5.C12H9FN.C11H6F2N.Ir/c14-13(15,16)10-5-4-8(7-18-10)11-19-12(21-20-11)9-3-1-2-6-17-9;1-9-5-6-10(11(13)8-9)12-4-2-3-7-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-7H;2-5,7-8H,1H3;1-4,6-7H;/q3*-1;+3.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine has a molecular weight of 858.83 g/mol, XLogP of 8.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 59167574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).