2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

C95H70F11Ir5N12O6-5 — CID 160687638

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESCC(=O)C=C(C)O.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.FC(F)(F)c1nc(-c2ccccn2)n[nH]1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H15N2.2C13H9F3N.C11H6F2N.C11H8N.C8H5F3N4.2C6H5NO2.C5H8O2.5Ir/c1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;2*1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;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;1-4(6)3-5(2)7;;;;;/h1-12,14-16H;2*2-7H,1H3;1-4,6-7H;1-6,8-9H;1-4H,(H,13,14,15);2*1-4H,(H,8,9);3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;
InChIKeyWNRVVXLDXQOEBH-UHFFFAOYSA-N
MW2645.75 g/mol
LogP22.88
Rot. Bonds11

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 160687638) has the molecular formula C95H70F11Ir5N12O6-5 and a molecular weight of 2645.75 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID160687638
Molecular FormulaC95H70F11Ir5N12O6-5
Molecular Weight2645.75 g/mol
Exact Mass2648.35
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESCC(=O)C=C(C)O.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.FC(F)(F)c1nc(-c2ccccn2)n[nH]1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H15N2.2C13H9F3N.C11H6F2N.C11H8N.C8H5F3N4.2C6H5NO2.C5H8O2.5Ir/c1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;2*1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;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;1-4(6)3-5(2)7;;;;;/h1-12,14-16H;2*2-7H,1H3;1-4,6-7H;1-6,8-9H;1-4H,(H,13,14,15);2*1-4H,(H,8,9);3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;
InChIKeyWNRVVXLDXQOEBH-UHFFFAOYSA-N
XLogP22.88
TPSA269.48 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002645.75
LogP ≤ 522.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

2-(4,5-Diphenylimidazol-3-id-2-yl)pyridine;2-(4-methylimidazol-1-id-2-yl)pyridine;3-methyl-5-pyrazol-1-ylpyrazol-1-ide;pyridine-2-carboxylic acid;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide;2-pyridin-2-ylpropan-2-ol;ZINC
CID 157093036
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-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;2-(3-fluoropyrazol-1-id-5-yl)pyridine;2-(5-fluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);pentakis(pyridine-2-carboxylic acid);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157335050
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
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
tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;fluoromethylideneazanide;tris(iridium);bis(iridium(3+));pyridine-2-carboxylic acid;2-(2H-tetrazol-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157535643
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
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
Hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;bis(iridium(3+));pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157859085
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
[(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;tetrakis(iridium);iridium(3+);bis(pyridine-2-carboxylic acid);[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide
CID 158026074

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (CID 160687638) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is CC(=O)C=C(C)O.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.FC(F)(F)c1nc(-c2ccccn2)n[nH]1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is WNRVVXLDXQOEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N2.2C13H9F3N.C11H6F2N.C11H8N.C8H5F3N4.2C6H5NO2.C5H8O2.5Ir/c1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;2*1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;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;1-4(6)3-5(2)7;;;;;/h1-12,14-16H;2*2-7H,1H3;1-4,6-7H;1-6,8-9H;1-4H,(H,13,14,15);2*1-4H,(H,8,9);3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 2645.75 g/mol, XLogP of 22.88, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 160687638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).