(Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline

C20H15F3IrNO2- — CID 59476034

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
SMILESCC(=O)/C=C(/C)O.Fc1[c-]c(-c2nccc3ccccc23)c(F)cc1F.[Ir]
InChIInChI=1S/C15H7F3N.C5H8O2.Ir/c16-12-8-14(18)13(17)7-11(12)15-10-4-2-1-3-9(10)5-6-19-15;1-4(6)3-5(2)7;/h1-6,8H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVBZCYKILJNDCDV-LWFKIUJUSA-N
MW550.56 g/mol
LogP5.15
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline

(Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline (PubChem CID 59476034) has the molecular formula C20H15F3IrNO2- and a molecular weight of 550.56 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
PubChem CID59476034
Molecular FormulaC20H15F3IrNO2-
Molecular Weight550.56 g/mol
Exact Mass551.07
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
SMILESCC(=O)/C=C(/C)O.Fc1[c-]c(-c2nccc3ccccc23)c(F)cc1F.[Ir]
InChIInChI=1S/C15H7F3N.C5H8O2.Ir/c16-12-8-14(18)13(17)7-11(12)15-10-4-2-1-3-9(10)5-6-19-15;1-4(6)3-5(2)7;/h1-6,8H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVBZCYKILJNDCDV-LWFKIUJUSA-N
XLogP5.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 55.15
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium
CID 163765492
1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58401107
(Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole
CID 59638803
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline
CID 158724529
CID 165170354
CID 165170354
6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162488836
bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate
CID 23547371
7-fluoro-4-(4-isocyano-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 177293361
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59546725
CID 164815462
CID 164815462

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline (CID 59476034) is (Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline is CC(=O)/C=C(/C)O.Fc1[c-]c(-c2nccc3ccccc23)c(F)cc1F.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline?
The InChIKey is VBZCYKILJNDCDV-LWFKIUJUSA-N. The full InChI is InChI=1S/C15H7F3N.C5H8O2.Ir/c16-12-8-14(18)13(17)7-11(12)15-10-4-2-1-3-9(10)5-6-19-15;1-4(6)3-5(2)7;/h1-6,8H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline?
(Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline has a molecular weight of 550.56 g/mol, XLogP of 5.15, 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;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline is sourced from PubChem (CID 59476034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).