4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid

C98H87Ir6N16O8-7 — CID 157420251

IUPAC4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.O=C(O)c1ccccn1.O=C(O)c1cnccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1
InChIInChI=1S/C11H8N.C11H20O2.6C10H7N2.C6H5NO2.C5H4N2O2.C5H8O2.6Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;6*1-2-5-9(6-3-1)10-7-4-8-11-12-10;8-6(9)5-3-1-2-4-7-5;8-5(9)4-3-6-1-2-7-4;1-4(6)3-5(2)7;;;;;;/h1-6,8-9H;7,12H,1-6H3;6*1-5,7-8H;1-4H,(H,8,9);1-3H,(H,8,9);3,6H,1-2H3;;;;;;/q-1;;6*-1;;;;;;;;;
InChIKeyBHSRLDHBKYTNDH-UHFFFAOYSA-N
MW2770.18 g/mol
LogP19.28
Rot. Bonds11

About 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid

4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid (PubChem CID 157420251) has the molecular formula C98H87Ir6N16O8-7 and a molecular weight of 2770.18 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid
PubChem CID157420251
Molecular FormulaC98H87Ir6N16O8-7
Molecular Weight2770.18 g/mol
Exact Mass2773.47
IUPAC Name4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.O=C(O)c1ccccn1.O=C(O)c1cnccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1
InChIInChI=1S/C11H8N.C11H20O2.6C10H7N2.C6H5NO2.C5H4N2O2.C5H8O2.6Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;6*1-2-5-9(6-3-1)10-7-4-8-11-12-10;8-6(9)5-3-1-2-4-7-5;8-5(9)4-3-6-1-2-7-4;1-4(6)3-5(2)7;;;;;;/h1-6,8-9H;7,12H,1-6H3;6*1-5,7-8H;1-4H,(H,8,9);1-3H,(H,8,9);3,6H,1-2H3;;;;;;/q-1;;6*-1;;;;;;;;;
InChIKeyBHSRLDHBKYTNDH-UHFFFAOYSA-N
XLogP19.28
TPSA355.44 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002770.18
LogP ≤ 519.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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)-4-phenylquinoline;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;2-(2H-fluoranthen-2-id-3-yl)pyridine;nonakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetradecakis(iridium);2-(2-methylbenzene-6-id-1-yl)-4-phenylquinoline;4-methyl-2-phenylquinoline;2-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-ylpyridine;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 157083339
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
2,6-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
2,6-bis(2-phenylpropan-2-yl)pyridine;2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;bis(iridium);bis(iridium(3+));1-[3-(4H-pyrazol-1-ium-1-yl)benzene-2-id-1-yl]pyrazole;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;bis(pyridine-2,6-dicarboxylic acid);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
CID 158041425
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;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;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 158305909
2,6-Bis(2-phenylpropan-2-yl)pyridine;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-[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
CID 158675326
2,6-bis(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);2-[5-[4-(dimethylamino)-2-pyridinyl]-2,4-difluorobenzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pyridine-2,6-dicarboxylic acid
CID 158915930
2,6-Bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;tris(iridium);2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;bis(pyridine-2,6-dicarboxylic acid);2-[2-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]propan-2-yl]pyridine
CID 159009010
5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;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 159060068
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);tris(pyridine-2-carboxylic acid);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 159109777
Tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 159120483

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;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?
The IUPAC name of 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid (CID 157420251) is 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?
The canonical SMILES for 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.O=C(O)c1ccccn1.O=C(O)c1cnccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.
What is the InChIKey of 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?
The InChIKey is BHSRLDHBKYTNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N.C11H20O2.6C10H7N2.C6H5NO2.C5H4N2O2.C5H8O2.6Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;6*1-2-5-9(6-3-1)10-7-4-8-11-12-10;8-6(9)5-3-1-2-4-7-5;8-5(9)4-3-6-1-2-7-4;1-4(6)3-5(2)7;;;;;;/h1-6,8-9H;7,12H,1-6H3;6*1-5,7-8H;1-4H,(H,8,9);1-3H,(H,8,9);3,6H,1-2H3;;;;;;/q-1;;6*-1;;;;;;;;;.
What are the key properties of 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?
4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid has a molecular weight of 2770.18 g/mol, XLogP of 19.28, 11 rotatable bonds, 4 hydrogen bond donors, and 22 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;hexakis(iridium);hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid is sourced from PubChem (CID 157420251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).