2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C33H41F3IrNO2- — CID 147701210

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)C(=O)C=C(O)C(C)CC.Cc1[c-]c(-c2ccc3c(CCC(C)C(F)(F)F)cccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C22H21F3N.C11H20O2.Ir/c1-14-11-15(2)13-18(12-14)20-10-9-19-17(5-4-6-21(19)26-20)8-7-16(3)22(23,24)25;1-5-8(3)10(12)7-11(13)9(4)6-2;/h4-6,9-12,16H,7-8H2,1-3H3;7-9,12H,5-6H2,1-4H3;/q-1;;
InChIKeyJCWKHXPIEIQFFU-UHFFFAOYSA-N
MW732.91 g/mol
LogP9.54
Rot. Bonds9

About 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 147701210) has the molecular formula C33H41F3IrNO2- and a molecular weight of 732.91 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID147701210
Molecular FormulaC33H41F3IrNO2-
Molecular Weight732.91 g/mol
Exact Mass733.27
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)C(=O)C=C(O)C(C)CC.Cc1[c-]c(-c2ccc3c(CCC(C)C(F)(F)F)cccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C22H21F3N.C11H20O2.Ir/c1-14-11-15(2)13-18(12-14)20-10-9-19-17(5-4-6-21(19)26-20)8-7-16(3)22(23,24)25;1-5-8(3)10(12)7-11(13)9(4)6-2;/h4-6,9-12,16H,7-8H2,1-3H3;7-9,12H,5-6H2,1-4H3;/q-1;;
InChIKeyJCWKHXPIEIQFFU-UHFFFAOYSA-N
XLogP9.54
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 59.54
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

(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
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline
CID 59288700
2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium
CID 59859350

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 147701210) is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CCC(C)C(=O)C=C(O)C(C)CC.Cc1[c-]c(-c2ccc3c(CCC(C)C(F)(F)F)cccc3n2)cc(C)c1.[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is JCWKHXPIEIQFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N.C11H20O2.Ir/c1-14-11-15(2)13-18(12-14)20-10-9-19-17(5-4-6-21(19)26-20)8-7-16(3)22(23,24)25;1-5-8(3)10(12)7-11(13)9(4)6-2;/h4-6,9-12,16H,7-8H2,1-3H3;7-9,12H,5-6H2,1-4H3;/q-1;;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 732.91 g/mol, XLogP of 9.54, 9 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)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 147701210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).