tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C89H67F12Ir5N11O8S-6 — CID 162285620

IUPACtris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCC(=O)C=C(C)O.CC(O)=CC(C)O.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2sccc12
InChIInChI=1S/C13H9F3N.C13H8NS.3C11H6F2N.C8H4F3N4.2C6H5NO2.C5H10O2.C5H8O2.5Ir/c1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;/h2-7H,1H3;1-4,6-9H;3*1-4,6-7H;1-4H;2*1-4H,(H,8,9);3-4,6-7H,1-2H3;3,6H,1-2H3;;;;;/q6*-1;;;;;;;;;
InChIKeyJYJPXOWCAOGMSW-UHFFFAOYSA-N
MW2639.71 g/mol
LogP21.05
Rot. Bonds10

About tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 162285620) has the molecular formula C89H67F12Ir5N11O8S-6 and a molecular weight of 2639.71 g/mol. Its IUPAC name is tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Nametris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID162285620
Molecular FormulaC89H67F12Ir5N11O8S-6
Molecular Weight2639.71 g/mol
Exact Mass2642.29
IUPAC Nametris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCC(=O)C=C(C)O.CC(O)=CC(C)O.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2sccc12
InChIInChI=1S/C13H9F3N.C13H8NS.3C11H6F2N.C8H4F3N4.2C6H5NO2.C5H10O2.C5H8O2.5Ir/c1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;/h2-7H,1H3;1-4,6-9H;3*1-4,6-7H;1-4H;2*1-4H,(H,8,9);3-4,6-7H,1-2H3;3,6H,1-2H3;;;;;/q6*-1;;;;;;;;;
InChIKeyJYJPXOWCAOGMSW-UHFFFAOYSA-N
XLogP21.05
TPSA295.36 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002639.71
LogP ≤ 521.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine with MolForge

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Related Compounds

2,6-Bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate
CID 145155825
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
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-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene
CID 157521986
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(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 157533021
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;3-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157783484
tris(10H-benzo[h]quinolin-10-ide);2,4-diaza-1-azanidacyclopenta-2,4-diene;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;3,5-dipyridin-2-yl-4H-pyridin-4-ide;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;platinum(2+);pyridine-2-carboxylic acid;terbium;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 157795712
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;3-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157810802
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157940151
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 158047095
N,N-dibenzyl-3-(3,5-dimethylpyrazin-2-yl)benzene-4-id-1-amine;bis(3-(3,5-dimethylpyrazin-2-yl)-N-ethyl-N-methylbenzene-4-id-1-amine);tris(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 158093987

Frequently Asked Questions

What is the IUPAC name of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 162285620) is tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is CC(=O)C=C(C)O.CC(O)=CC(C)O.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2sccc12.
What is the InChIKey of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is JYJPXOWCAOGMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N.C13H8NS.3C11H6F2N.C8H4F3N4.2C6H5NO2.C5H10O2.C5H8O2.5Ir/c1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;/h2-7H,1H3;1-4,6-9H;3*1-4,6-7H;1-4H;2*1-4H,(H,8,9);3-4,6-7H,1-2H3;3,6H,1-2H3;;;;;/q6*-1;;;;;;;;;.
What are the key properties of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2639.71 g/mol, XLogP of 21.05, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pent-2-ene-2,4-diol;4-phenylthieno[3,2-c]pyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 162285620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).