(Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline

C21H17F3IrNO2- — CID 59476037

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESCC(=O)/C=C(/C)O.FC(F)(F)c1cc[c-]c(-c2cc3ccccc3cn2)c1.[Ir]
InChIInChI=1S/C16H9F3N.C5H8O2.Ir/c17-16(18,19)14-7-3-6-12(8-14)15-9-11-4-1-2-5-13(11)10-20-15;1-4(6)3-5(2)7;/h1-5,7-10H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyJLBFWKCSDAZGBN-LWFKIUJUSA-N
MW564.58 g/mol
LogP5.76
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline

(Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (PubChem CID 59476037) has the molecular formula C21H17F3IrNO2- and a molecular weight of 564.58 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
PubChem CID59476037
Molecular FormulaC21H17F3IrNO2-
Molecular Weight564.58 g/mol
Exact Mass565.08
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESCC(=O)/C=C(/C)O.FC(F)(F)c1cc[c-]c(-c2cc3ccccc3cn2)c1.[Ir]
InChIInChI=1S/C16H9F3N.C5H8O2.Ir/c17-16(18,19)14-7-3-6-12(8-14)15-9-11-4-1-2-5-13(11)10-20-15;1-4(6)3-5(2)7;/h1-5,7-10H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyJLBFWKCSDAZGBN-LWFKIUJUSA-N
XLogP5.76
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 55.76
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

Isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone
CID 45271747
(4Z)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-one
CID 57399817
Isoquinoline trifluoroacetate
CID 13347763
1-(2,2,2-Trifluoroethyl)isoquinoline
CID 122207776
(1E,4E)-1,5-bis(1-isoquinolyl)penta-1,4-dien-3-one
CID 56955751
3-(3-Phenylpropyl)-4-(trifluoromethyl)isoquinoline
CID 11652586
1-(3,3,3-Trifluoropropyl)isoquinoline
CID 138975462
(12Z)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate
CID 176423467
2-Isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione
CID 57157588
(Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate
CID 5386487
1-(1-Benzylisoquinolin-2-ium-2-yl)propan-2-one
CID 6611000
4-Methylquinoline;2,2,2-trifluoroacetic acid
CID 13347765

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (CID 59476037) is (Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is CC(=O)/C=C(/C)O.FC(F)(F)c1cc[c-]c(-c2cc3ccccc3cn2)c1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The InChIKey is JLBFWKCSDAZGBN-LWFKIUJUSA-N. The full InChI is InChI=1S/C16H9F3N.C5H8O2.Ir/c17-16(18,19)14-7-3-6-12(8-14)15-9-11-4-1-2-5-13(11)10-20-15;1-4(6)3-5(2)7;/h1-5,7-10H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
(Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline has a molecular weight of 564.58 g/mol, XLogP of 5.76, 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;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is sourced from PubChem (CID 59476037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).