(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium

C16H9F6IrN2O2- — CID 58517871

IUPAC(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
SMILESO=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].[c-]1cccc2ccn3ccnc3c12
InChIInChI=1S/C11H7N2.C5H2F6O2.Ir/c1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-3,5-8H;1,12H;/q-1;;/b;2-1-;
InChIKeyDUECVSIRCZUVFJ-FJOGWHKWSA-N
MW567.47 g/mol
LogP4.41
Rot. Bonds1

About (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium (PubChem CID 58517871) has the molecular formula C16H9F6IrN2O2- and a molecular weight of 567.47 g/mol. Its IUPAC name is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium.

Molecular Properties

Compound Name(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
PubChem CID58517871
Molecular FormulaC16H9F6IrN2O2-
Molecular Weight567.47 g/mol
Exact Mass568.02
IUPAC Name(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
SMILESO=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].[c-]1cccc2ccn3ccnc3c12
InChIInChI=1S/C11H7N2.C5H2F6O2.Ir/c1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-3,5-8H;1,12H;/q-1;;/b;2-1-;
InChIKeyDUECVSIRCZUVFJ-FJOGWHKWSA-N
XLogP4.41
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;platinum
CID 58517613
2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59005671
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole
CID 59005766
1,1,1,5,5,5-Hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one
CID 158801707
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one
CID 135666763
(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-2-phenylimidazole
CID 57596145
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methoxybenzene-6-id-1-yl)-1-methylimidazole
CID 57596154
2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57596156
(Z)-4-hydroxy-3-methylpent-3-en-2-one;1-methyl-2-phenylimidazole;platinum
CID 58401352
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
CID 58517439
(Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;platinum
CID 58517963
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;platinum
CID 58517971

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?
The IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium (CID 58517871) is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium.
What is the SMILES notation for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?
The canonical SMILES for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium is O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].[c-]1cccc2ccn3ccnc3c12.
What is the InChIKey of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?
The InChIKey is DUECVSIRCZUVFJ-FJOGWHKWSA-N. The full InChI is InChI=1S/C11H7N2.C5H2F6O2.Ir/c1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-3,5-8H;1,12H;/q-1;;/b;2-1-;.
What are the key properties of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium has a molecular weight of 567.47 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium is sourced from PubChem (CID 58517871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).