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

C17H15F3IrNO2- — CID 23526356

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine
SMILESCC(=O)/C=C(/C)O.FC(F)(F)c1cccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C12H7F3N.C5H8O2.Ir/c13-12(14,15)10-7-4-8-16-11(10)9-5-2-1-3-6-9;1-4(6)3-5(2)7;/h1-5,7-8H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCIALYSSKPLPZCX-LWFKIUJUSA-N
MW514.52 g/mol
LogP4.60
Rot. Bonds2

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

(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine (PubChem CID 23526356) 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-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine
PubChem CID23526356
Molecular FormulaC17H15F3IrNO2-
Molecular Weight514.52 g/mol
Exact Mass515.07
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine
SMILESCC(=O)/C=C(/C)O.FC(F)(F)c1cccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C12H7F3N.C5H8O2.Ir/c13-12(14,15)10-7-4-8-16-11(10)9-5-2-1-3-6-9;1-4(6)3-5(2)7;/h1-5,7-8H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCIALYSSKPLPZCX-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
4-(5-Fluoro-6-methylpyridin-3-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278220
5-(5-Fluoro-6-methylpyridin-3-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278222
Trifluoromethylpyrrolo[3,2-h]quinolone
CID 129780899
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
copper;(NE)-N-(pyridin-4-ylmethylidene)hydroxylamine;bis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 168342574
(1E,4E)-1-phenyl-5-pyridin-2-ylpenta-1,4-dien-3-one
CID 12286395
Pyridoanthrone
CID 88519712
Pyridoacridone
CID 129815317
4-(3-Methylpyridin-2-yl)but-3-en-2-one
CID 129825535
2-Hydroxy-4-(6-methylpyridin-3-yl)cyclohepta-2,4,6-trien-1-one
CID 156278230

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine (CID 23526356) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine is CC(=O)/C=C(/C)O.FC(F)(F)c1cccnc1-c1[c-]cccc1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine?
The InChIKey is CIALYSSKPLPZCX-LWFKIUJUSA-N. The full InChI is InChI=1S/C12H7F3N.C5H8O2.Ir/c13-12(14,15)10-7-4-8-16-11(10)9-5-2-1-3-6-9;1-4(6)3-5(2)7;/h1-5,7-8H;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-3-(trifluoromethyl)pyridine?
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(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-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 23526356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).