(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine

C17H15F3IrNO2- — CID 23526357

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine
SMILESCC(=O)/C=C(/C)O.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C12H7F3N.C5H8O2.Ir/c13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;1-4(6)3-5(2)7;/h1-4,6-8H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUYKIAWHLLYLBHE-LWFKIUJUSA-N
MW514.52 g/mol
LogP4.60
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine

(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine (PubChem CID 23526357) has the molecular formula C17H15F3IrNO2- and a molecular weight of 514.52 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine
PubChem CID23526357
Molecular FormulaC17H15F3IrNO2-
Molecular Weight514.52 g/mol
Exact Mass515.07
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine
SMILESCC(=O)/C=C(/C)O.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C12H7F3N.C5H8O2.Ir/c13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;1-4(6)3-5(2)7;/h1-4,6-8H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUYKIAWHLLYLBHE-LWFKIUJUSA-N
XLogP4.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+)
CID 139180940
2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+)
CID 139180941
Pyridoanthrone
CID 88519712
(E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one
CID 2322145
(Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807125
2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 20807310
Iridium;2-phenyl-4-(trifluoromethyl)pyridine
CID 21044139
Carbanide;2-phenyl-4-(trifluoromethyl)pyridine;platinum
CID 21044188
Iridium;2-phenyl-3-(trifluoromethyl)pyridine
CID 23526285
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine
CID 23526356
2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 23527819

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine (CID 23526357) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine is CC(=O)/C=C(/C)O.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine?
The InChIKey is UYKIAWHLLYLBHE-LWFKIUJUSA-N. The full InChI is InChI=1S/C12H7F3N.C5H8O2.Ir/c13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;1-4(6)3-5(2)7;/h1-4,6-8H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine?
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine has a molecular weight of 514.52 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 23526357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).