bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole

C91H70F3Ir6N7O4-6 — CID 161161277

IUPACbis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-n2cccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/4C15H10N.C11H8N.C10H6F3N2.2C5H8O2.6Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-10(12,13)8-2-4-9(5-3-8)15-7-1-6-14-15;2*1-4(6)3-5(2)7;;;;;;/h2*1-7,9-11H;2*1-6,8-11H;1-6,8-9H;1-4,6-7H;2*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;
InChIKeyGLKOYTGOCNTDQR-UHFFFAOYSA-N
MW2535.90 g/mol
LogP22.11
Rot. Bonds8

About bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole

bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole (PubChem CID 161161277) has the molecular formula C91H70F3Ir6N7O4-6 and a molecular weight of 2535.90 g/mol. Its IUPAC name is bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole.

Molecular Properties

Compound Namebis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
PubChem CID161161277
Molecular FormulaC91H70F3Ir6N7O4-6
Molecular Weight2535.90 g/mol
Exact Mass2539.32
IUPAC Namebis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-n2cccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/4C15H10N.C11H8N.C10H6F3N2.2C5H8O2.6Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-10(12,13)8-2-4-9(5-3-8)15-7-1-6-14-15;2*1-4(6)3-5(2)7;;;;;;/h2*1-7,9-11H;2*1-6,8-11H;1-6,8-9H;1-4,6-7H;2*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;
InChIKeyGLKOYTGOCNTDQR-UHFFFAOYSA-N
XLogP22.11
TPSA156.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002535.90
LogP ≤ 522.11
H-Bond Donors ≤ 52
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

bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(iridium);bis(1-phenylisoquinoline);bis(3-pyridin-2-yl-4H-pyridin-4-ide)
CID 59010559
4-Tert-butyl-2-phenylpyridine;4-(3,4-diphenylbenzene-6-id-1-yl)benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium(3-));4-(3-methyl-4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;3-methyl-2-phenylpyridine;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3-phenylbenzene-6-id-1-yl)-8-propan-2-ylbenzo[f]isoquinoline;4-phenyl-2-phenylpyridine;2-phenylpyridine;(1,1,1-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium
CID 157136876
CID 157159964
CID 157159964
CID 157168641
CID 157168641
3-(3,5-Dimethylbenzene-6-id-1-yl)-1-fluorobenzo[f]quinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-fluorobenzo[f]quinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[h]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(trifluoromethyl)benzo[f]quinoline;pentakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)
CID 157182075
Azanide;carbanide;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;ethane;fluoromethane;heptakis(iridium);methoxymethane;1-phenylpyrazole;2-phenylpyridine;tris(2-phenylquinoline);bis(2-phenyl-4-(trifluoromethyl)pyridine);platinum;platinum(4+);bis(1,1,1-trifluoroethane);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 157193775
2-[3,5-bis(trifluoromethyl)-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;bis(2-[2-carbazol-9-yl-3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);bis(2-[2-carbazol-9-yl-5-(trifluoromethyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);3-[4-(dimethylamino)-2-pyridinyl]-5-isocyano-2-(2,4,6-trimethylphenyl)benzene-4-ide-1-carbonitrile;3-[4-(dimethylamino)-2-pyridinyl]-5-isocyano-4-(2,4,6-trimethylphenyl)benzene-2-ide-1-carbonitrile;bis(N,N-dimethyl-2-[5-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridin-4-amine);4-hydroxypent-3-en-2-one;platinum;pentakis(platinum(2+))
CID 157288728
Bis(2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2,7-dimethyl-9-(2-pyridin-2-ylbenzene-3-id-1-yl)carbazole);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(3-methyl-2-(2-pyridin-3-ylbenzene-6-id-1-yl)pyridine);bis(2-(2-naphthalen-1-ylbenzene-6-id-1-yl)pyridine);bis(2-phenyl-3-(2,4,6-trimethylphenyl)pyridine);platinum;hexakis(platinum(2+));bis(9-(2-pyridin-2-ylbenzene-3-id-1-yl)carbazole);bis(2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine);2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 157352697
3-chloro-6-phenylpyridazine;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;bis(3-methyl-2-phenylpyridine);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenyl-5-(trifluoromethyl)pyridine
CID 157552389
4-tert-butyl-2-[4-tert-butyl-6-(2-methanidylphenyl)-2-pyridinyl]-6-(2-methanidylphenyl)pyridine;N,N-diphenyl-6H-pyrido[2,1-a]isoindol-5-ium-2-amine;4-hydroxypent-3-en-2-one;iridium;methane;platinum(2+);2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 157555115
Bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tris(iridium);methane
CID 157567990
CID 157624636
CID 157624636

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?
The IUPAC name of bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole (CID 161161277) is bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole.
What is the SMILES notation for bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?
The canonical SMILES for bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole is CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-n2cccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?
The InChIKey is GLKOYTGOCNTDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H10N.C11H8N.C10H6F3N2.2C5H8O2.6Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-10(12,13)8-2-4-9(5-3-8)15-7-1-6-14-15;2*1-4(6)3-5(2)7;;;;;;/h2*1-7,9-11H;2*1-6,8-11H;1-6,8-9H;1-4,6-7H;2*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;.
What are the key properties of bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?
bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole has a molecular weight of 2535.90 g/mol, XLogP of 22.11, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole is sourced from PubChem (CID 161161277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).