2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C109H76F15Ir7N20O6-11 — CID 159649829

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);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.FC(F)(F)c1[c-]c(-c2ccccn2)cc(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].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1
InChIInChI=1S/C15H10N.C13H6F6N.3C11H6F2N.C11H8N.C8H4F3N4.2C6H5NO2.C5H8O2.4C3H3N2.7Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;3*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;4*1-2-4-5-3-1;;;;;;;/h1-6,8-11H;1-5,7H;3*1-4,6-7H;1-6,8-9H;1-4H;2*1-4H,(H,8,9);3,6H,1-2H3;4*1-3H;;;;;;;/q7*-1;;;;4*-1;;;;;;;
InChIKeyIHEBNNNGRKCGGN-UHFFFAOYSA-N
MW3392.43 g/mol
LogP23.57
Rot. Bonds10

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 159649829) has the molecular formula C109H76F15Ir7N20O6-11 and a molecular weight of 3392.43 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID159649829
Molecular FormulaC109H76F15Ir7N20O6-11
Molecular Weight3392.43 g/mol
Exact Mass3396.35
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);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.FC(F)(F)c1[c-]c(-c2ccccn2)cc(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].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1
InChIInChI=1S/C15H10N.C13H6F6N.3C11H6F2N.C11H8N.C8H4F3N4.2C6H5NO2.C5H8O2.4C3H3N2.7Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;3*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;4*1-2-4-5-3-1;;;;;;;/h1-6,8-11H;1-5,7H;3*1-4,6-7H;1-6,8-9H;1-4H;2*1-4H,(H,8,9);3,6H,1-2H3;4*1-3H;;;;;;;/q7*-1;;;;4*-1;;;;;;;
InChIKeyIHEBNNNGRKCGGN-UHFFFAOYSA-N
XLogP23.57
TPSA375.75 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003392.43
LogP ≤ 523.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);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

iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid
CID 58620971
Iridium;6-[5-phenyl-1-pyridin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid
CID 58620987
Iridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide
CID 58621036
Iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid
CID 58621490
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
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
5-Isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;methane;bis(2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine);bis(2-(5-methylpyrazol-2-id-3-yl)pyrazine);bis(2-(5-methylpyrazol-2-id-3-yl)pyridine);platinum;tetrakis(platinum(2+));pyridine-2-carboxylic acid;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157287078
Dichloroplatinum;5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;methane;bis(2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine);bis(2-(5-methylpyrazol-2-id-3-yl)pyrazine);2-(5-methylpyrazol-2-id-3-yl)pyridine;platinum;tris(platinum(2+));pyridine-2-carboxylic acid;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157307754
CID 157318784
CID 157318784
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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 159649829) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);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 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);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.FC(F)(F)c1[c-]c(-c2ccccn2)cc(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].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is IHEBNNNGRKCGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C13H6F6N.3C11H6F2N.C11H8N.C8H4F3N4.2C6H5NO2.C5H8O2.4C3H3N2.7Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;3*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;4*1-2-4-5-3-1;;;;;;;/h1-6,8-11H;1-5,7H;3*1-4,6-7H;1-6,8-9H;1-4H;2*1-4H,(H,8,9);3,6H,1-2H3;4*1-3H;;;;;;;/q7*-1;;;;4*-1;;;;;;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 3392.43 g/mol, XLogP of 23.57, 10 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;heptakis(iridium);3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 159649829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).