4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine

C72H68F3Ir4N5O6S-4 — CID 159011939

IUPAC4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine
SMILESCC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1cc(-c2[c-]cccc2)nc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C17H12N.C13H9F3N.C11H8N.C11H20O2.C9H6NS.C6H5NO2.C5H8O2.4Ir/c1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-9-7-11(10-5-3-2-4-6-10)17-12(8-9)13(14,15)16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-2-6-10-8(4-1)9-5-3-7-11-9;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h1-9,11-13H;2-5,7-8H,1H3;1-6,8-9H;7,12H,1-6H3;1-4,6-7H;1-4H,(H,8,9);3,6H,1-2H3;;;;/q3*-1;;-1;;;;;;
InChIKeyIHOFKDFVNUZYBD-UHFFFAOYSA-N
MW1957.29 g/mol
LogP18.15
Rot. Bonds8

About 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine

4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine (PubChem CID 159011939) has the molecular formula C72H68F3Ir4N5O6S-4 and a molecular weight of 1957.29 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine
PubChem CID159011939
Molecular FormulaC72H68F3Ir4N5O6S-4
Molecular Weight1957.29 g/mol
Exact Mass1959.34
IUPAC Name4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine
SMILESCC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1cc(-c2[c-]cccc2)nc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C17H12N.C13H9F3N.C11H8N.C11H20O2.C9H6NS.C6H5NO2.C5H8O2.4Ir/c1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-9-7-11(10-5-3-2-4-6-10)17-12(8-9)13(14,15)16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-2-6-10-8(4-1)9-5-3-7-11-9;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h1-9,11-13H;2-5,7-8H,1H3;1-6,8-9H;7,12H,1-6H3;1-4,6-7H;1-4H,(H,8,9);3,6H,1-2H3;;;;/q3*-1;;-1;;;;;;
InChIKeyIHOFKDFVNUZYBD-UHFFFAOYSA-N
XLogP18.15
TPSA176.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001957.29
LogP ≤ 518.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

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(2,6-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
CID 157311917
CID 157311917
Benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride
CID 157460863
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-diphenylphosphaniumylethenyl(diphenyl)phosphanium;bis(2,2,3,3,4,4,4-heptafluorobutanoate);osmium;pentane-2,4-diol;4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;tris(rhodium);2-(3H-thiophen-3-id-2-yl)pyridine
CID 157577721
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
CID 157801091
CID 157801091
10H-benzo[h]quinolin-10-ide;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;tris(iridium);tris(palladium);pentakis(pentane-2,4-diol);2-(phenylmethyl)pyridine;tetrakis(2-phenylpyridine);tris(pyridine-2-carboxylic acid);hexakis(rhodium);2-(3H-thiophen-3-id-2-yl)pyridine
CID 157952634
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-diphenylphosphaniumylethenyl(diphenyl)phosphanium;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;bis(2,2,3,3,4,4,4-heptafluorobutanoate);iridium;osmium;pentane-2,4-diol;4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;tris(rhodium);2-(3H-thiophen-3-id-2-yl)pyridine
CID 158025353
[(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
2-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline);pyridine-2-carboxylic acid;bis(2-(3H-thiophen-3-id-2-yl)pyridine)
CID 158037990

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine?
The IUPAC name of 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine (CID 159011939) is 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine?
The canonical SMILES for 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine is CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1cc(-c2[c-]cccc2)nc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccsc1-c1ccccn1.
What is the InChIKey of 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine?
The InChIKey is IHOFKDFVNUZYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N.C13H9F3N.C11H8N.C11H20O2.C9H6NS.C6H5NO2.C5H8O2.4Ir/c1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-9-7-11(10-5-3-2-4-6-10)17-12(8-9)13(14,15)16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-2-6-10-8(4-1)9-5-3-7-11-9;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h1-9,11-13H;2-5,7-8H,1H3;1-6,8-9H;7,12H,1-6H3;1-4,6-7H;1-4H,(H,8,9);3,6H,1-2H3;;;;/q3*-1;;-1;;;;;;.
What are the key properties of 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine?
4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine has a molecular weight of 1957.29 g/mol, XLogP of 18.15, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine is sourced from PubChem (CID 159011939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).