(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline

C22H19F3IrNO2- — CID 58162361

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline
SMILESCC(=O)/C=C(/C)O.Cc1cc(-c2ccc3ccccc3n2)[c-]c(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C17H11F3N.C5H8O2.Ir/c1-11-8-13(10-14(9-11)17(18,19)20)16-7-6-12-4-2-3-5-15(12)21-16;1-4(6)3-5(2)7;/h2-9H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCNSLQLJPOZDNDP-LWFKIUJUSA-N
MW578.61 g/mol
LogP6.06
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline

(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline (PubChem CID 58162361) has the molecular formula C22H19F3IrNO2- and a molecular weight of 578.61 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline
PubChem CID58162361
Molecular FormulaC22H19F3IrNO2-
Molecular Weight578.61 g/mol
Exact Mass579.10
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline
SMILESCC(=O)/C=C(/C)O.Cc1cc(-c2ccc3ccccc3n2)[c-]c(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C17H11F3N.C5H8O2.Ir/c1-11-8-13(10-14(9-11)17(18,19)20)16-7-6-12-4-2-3-5-15(12)21-16;1-4(6)3-5(2)7;/h2-9H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCNSLQLJPOZDNDP-LWFKIUJUSA-N
XLogP6.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 56.06
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'}

Analyze (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline with MolForge

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Related Compounds

4-(2-Quinolyl)but-3-en-2-one
CID 736420
1,1,1-Trifluoro-3-(quinolin-2-yl)propan-2-one
CID 2054578
(1E,4E)-1,5-bis(2-quinolyl)penta-1,4-dien-3-one
CID 56838505
3-(Cyclohexen-1-yl)-6-fluoro-2-methylquinoline
CID 127051652
Bis(2-(3,5-dimethylphenyl)quinoline-C2,N')(acetylacetonato)iridium(III)
CID 145705857
(1E,3E,6E,8E)-1,9-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one
CID 155545175
3,4-Dipropyl-2-(trifluoromethyl)quinoline
CID 85786312
4-(2-Quinolinyl)-3-buten-2-one
CID 736419
3-Methyl-2-(trifluoromethyl)quinoline
CID 71120354
2-Methyl-3-(trifluoromethyl)quinoline
CID 134859716
2-(4,4-Difluorocyclohexyl)-4-methylquinoline
CID 162400846
2-Propyl-3-(trifluoromethyl)quinoline
CID 10243318

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline (CID 58162361) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline is CC(=O)/C=C(/C)O.Cc1cc(-c2ccc3ccccc3n2)[c-]c(C(F)(F)F)c1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The InChIKey is CNSLQLJPOZDNDP-LWFKIUJUSA-N. The full InChI is InChI=1S/C17H11F3N.C5H8O2.Ir/c1-11-8-13(10-14(9-11)17(18,19)20)16-7-6-12-4-2-3-5-15(12)21-16;1-4(6)3-5(2)7;/h2-9H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline has a molecular weight of 578.61 g/mol, XLogP of 6.06, 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-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline is sourced from PubChem (CID 58162361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).