2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid

C68H48F10Ir5N13O4-5 — CID 157198765

IUPAC2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid
SMILESCC1CC(C(=O)O)=NN1C.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C)ccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C13H7F2N2.3C11H7F2N2.C10H5F2N2.C6H10N2O2.C6H5NO2.5Ir/c1-8-5-6-17-11(7-8)9-3-4-10(14)13(16-2)12(9)15;3*1-7-4-5-14-9(6-7)8-2-3-10(12)15-11(8)13;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-4-3-5(6(9)10)7-8(4)2;8-6(9)5-3-1-2-4-7-5;;;;;/h4-7H,1H3;3*3-6H,1H3;1-3,5-6H;4H,3H2,1-2H3,(H,9,10);1-4H,(H,8,9);;;;;/q5*-1;;;;;;;
InChIKeyNUPMAYGWUQWJHZ-UHFFFAOYSA-N
MW2262.28 g/mol
LogP14.42
Rot. Bonds7

About 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid

2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid (PubChem CID 157198765) has the molecular formula C68H48F10Ir5N13O4-5 and a molecular weight of 2262.28 g/mol. Its IUPAC name is 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid
PubChem CID157198765
Molecular FormulaC68H48F10Ir5N13O4-5
Molecular Weight2262.28 g/mol
Exact Mass2265.20
IUPAC Name2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid
SMILESCC1CC(C(=O)O)=NN1C.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C)ccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C13H7F2N2.3C11H7F2N2.C10H5F2N2.C6H10N2O2.C6H5NO2.5Ir/c1-8-5-6-17-11(7-8)9-3-4-10(14)13(16-2)12(9)15;3*1-7-4-5-14-9(6-7)8-2-3-10(12)15-11(8)13;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-4-3-5(6(9)10)7-8(4)2;8-6(9)5-3-1-2-4-7-5;;;;;/h4-7H,1H3;3*3-6H,1H3;1-3,5-6H;4H,3H2,1-2H3,(H,9,10);1-4H,(H,8,9);;;;;/q5*-1;;;;;;;
InChIKeyNUPMAYGWUQWJHZ-UHFFFAOYSA-N
XLogP14.42
TPSA223.46 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002262.28
LogP ≤ 514.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid with MolForge

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Related Compounds

2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 58510481
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 157109008
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 157213762
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157230279
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid
CID 157257545
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)
CID 157299176
bis(2,6-dimethoxy-3-pyridin-2-yl-4H-pyridin-4-ide);bis(2,6-dimethoxy-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);tetrakis(iridium);bis(6-methoxy-2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(6-methoxy-2-methyl-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(pyridine-2-carboxylic acid)
CID 157304481
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-methylpyridin-1-ium-2-carboxylic acid;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157427767
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-phenylpyridine;platinum;platinum(2+);pyridine-2-carboxylic acid;tetrakis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 157442160
2,6-Bis(2-phenylpropan-2-yl)pyridine;2,6-dipyridin-2-ylpyridine;bis(iridium);bis(iridium(3+));2-[2-(4-methylbenzene-6-id-1-yl)propan-2-yl]-6-[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;bis(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);bis(pyridine-2,6-dicarboxylic acid);2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[2-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]propan-2-yl]pyridine;2-[2-[5-(2-pyridin-2-ylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;rhenium
CID 157453449
Bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;tetrakis(iridium);iridium(3+);5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyrazol-1-ide);tris(pyridine-2-carboxylic acid)
CID 157696246
2-(2,4-difluorobenzene-6-id-1-yl)-4-fluoropyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-[2,4-difluoro-3-[3-methyl-5-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-methylpyridine;2-(1,2-dihydropyrrol-2-id-3-yl)pyridine;2-(1,3-dihydropyrrol-3-id-4-yl)pyridine;4-fluoro-2-(4H-pyridin-4-id-3-yl)pyridine;decakis(iridium);2-methyl-6-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-yl-3H-pyridin-3-ide;4-pyridin-2-yl-3H-pyridin-3-ide;2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine
CID 157749869

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid?
The IUPAC name of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid (CID 157198765) is 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid?
The canonical SMILES for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid is CC1CC(C(=O)O)=NN1C.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C)ccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid?
The InChIKey is NUPMAYGWUQWJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2N2.3C11H7F2N2.C10H5F2N2.C6H10N2O2.C6H5NO2.5Ir/c1-8-5-6-17-11(7-8)9-3-4-10(14)13(16-2)12(9)15;3*1-7-4-5-14-9(6-7)8-2-3-10(12)15-11(8)13;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-4-3-5(6(9)10)7-8(4)2;8-6(9)5-3-1-2-4-7-5;;;;;/h4-7H,1H3;3*3-6H,1H3;1-3,5-6H;4H,3H2,1-2H3,(H,9,10);1-4H,(H,8,9);;;;;/q5*-1;;;;;;;.
What are the key properties of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid?
2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid has a molecular weight of 2262.28 g/mol, XLogP of 14.42, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2,3-dimethyl-3,4-dihydropyrazole-5-carboxylic acid;pentakis(iridium);pyridine-2-carboxylic acid is sourced from PubChem (CID 157198765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).