2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C26H27F3IrNO2- — CID 153497710

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc(C)c3c(CCC(F)(F)F)cccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C21H19F3N.C5H8O2.Ir/c1-13-9-14(2)11-17(10-13)19-12-15(3)20-16(7-8-21(22,23)24)5-4-6-18(20)25-19;1-4(6)3-5(2)7;/h4-6,9-10,12H,7-8H2,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyZWUXERSLAUJZNS-LWFKIUJUSA-N
MW634.72 g/mol
LogP7.16
Rot. Bonds4

About 2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 153497710) has the molecular formula C26H27F3IrNO2- and a molecular weight of 634.72 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID153497710
Molecular FormulaC26H27F3IrNO2-
Molecular Weight634.72 g/mol
Exact Mass635.16
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc(C)c3c(CCC(F)(F)F)cccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C21H19F3N.C5H8O2.Ir/c1-13-9-14(2)11-17(10-13)19-12-15(3)20-16(7-8-21(22,23)24)5-4-6-18(20)25-19;1-4(6)3-5(2)7;/h4-6,9-10,12H,7-8H2,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyZWUXERSLAUJZNS-LWFKIUJUSA-N
XLogP7.16
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 57.16
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

2-Methyl-naphtho(1,2,3-de)quinolin-8-one
CID 130404599
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;trimethyl-[2-(3-methylbenzene-6-id-1-yl)quinolin-6-yl]silane
CID 57661223
[2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinolin-6-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57661226
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739179
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 57739186
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739237
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739261
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]quinoline
CID 57944228
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 58162361
iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one
CID 58351400
(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 58351402
Iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 58841507

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 153497710) is 2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc(C)c3c(CCC(F)(F)F)cccc3n2)cc(C)c1.[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is ZWUXERSLAUJZNS-LWFKIUJUSA-N. The full InChI is InChI=1S/C21H19F3N.C5H8O2.Ir/c1-13-9-14(2)11-17(10-13)19-12-15(3)20-16(7-8-21(22,23)24)5-4-6-18(20)25-19;1-4(6)3-5(2)7;/h4-6,9-10,12H,7-8H2,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 634.72 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 153497710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).