1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one

C105H86F12Ir4N4O8-4 — CID 157326393

IUPAC1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(O)=CC(=O)C(F)(F)F.CC(O)=CC(=O)C(F)(F)F.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1
InChIInChI=1S/4C19H12N.C11H20O2.C8H11F3O2.C5H2F6O2.C5H5F3O2.4Ir/c4*1-2-7-16-13-17(10-9-14(16)5-1)19-12-11-15-6-3-4-8-18(15)20-19;1-10(2,3)8(12)7-9(13)11(4,5)6;1-7(2,3)5(12)4-6(13)8(9,10)11;6-4(7,8)2(12)1-3(13)5(9,10)11;1-3(9)2-4(10)5(6,7)8;;;;/h4*1-9,11-13H;7,12H,1-6H3;4,12H,1-3H3;1,12H;2,9H,1H3;;;;/q4*-1;;;;;;;;
InChIKeyQAKPHNZJNAAINU-UHFFFAOYSA-N
MW2528.71 g/mol
LogP28.81
Rot. Bonds8

About 1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one

1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one (PubChem CID 157326393) has the molecular formula C105H86F12Ir4N4O8-4 and a molecular weight of 2528.71 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one
PubChem CID157326393
Molecular FormulaC105H86F12Ir4N4O8-4
Molecular Weight2528.71 g/mol
Exact Mass2530.48
IUPAC Name1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(O)=CC(=O)C(F)(F)F.CC(O)=CC(=O)C(F)(F)F.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1
InChIInChI=1S/4C19H12N.C11H20O2.C8H11F3O2.C5H2F6O2.C5H5F3O2.4Ir/c4*1-2-7-16-13-17(10-9-14(16)5-1)19-12-11-15-6-3-4-8-18(15)20-19;1-10(2,3)8(12)7-9(13)11(4,5)6;1-7(2,3)5(12)4-6(13)8(9,10)11;6-4(7,8)2(12)1-3(13)5(9,10)11;1-3(9)2-4(10)5(6,7)8;;;;/h4*1-9,11-13H;7,12H,1-6H3;4,12H,1-3H3;1,12H;2,9H,1H3;;;;/q4*-1;;;;;;;;
InChIKeyQAKPHNZJNAAINU-UHFFFAOYSA-N
XLogP28.81
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002528.71
LogP ≤ 528.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one with MolForge

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Related Compounds

[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859365
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane)
CID 157117883
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
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
4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine
CID 157246900
6-Cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis(iridium)
CID 157283003
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-[(1-methylcyclopentyl)methyl]quinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
CID 157288452
3,7-Diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;tris(4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tetrakis(iridium)
CID 157344133
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
1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 157418474
tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);1-cyclohexyl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 157550379
Tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8,17-dimethyl-5,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;4-(3,5-dimethylbenzene-6-id-1-yl)-17-(2,2-dimethylpropyl)-8-methyl-5,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-5-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11,13,15(19),16-decaene;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-5,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;tetrakis(iridium)
CID 157567297

Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one?
The IUPAC name of 1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one (CID 157326393) is 1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one?
The canonical SMILES for 1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(O)=CC(=O)C(F)(F)F.CC(O)=CC(=O)C(F)(F)F.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.
What is the InChIKey of 1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one?
The InChIKey is QAKPHNZJNAAINU-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H12N.C11H20O2.C8H11F3O2.C5H2F6O2.C5H5F3O2.4Ir/c4*1-2-7-16-13-17(10-9-14(16)5-1)19-12-11-15-6-3-4-8-18(15)20-19;1-10(2,3)8(12)7-9(13)11(4,5)6;1-7(2,3)5(12)4-6(13)8(9,10)11;6-4(7,8)2(12)1-3(13)5(9,10)11;1-3(9)2-4(10)5(6,7)8;;;;/h4*1-9,11-13H;7,12H,1-6H3;4,12H,1-3H3;1,12H;2,9H,1H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one?
1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one has a molecular weight of 2528.71 g/mol, XLogP of 28.81, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 157326393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).