2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium

C24H28IrNO2- — CID 154623395

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium
SMILESCC(=O)CC(C)O.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.[Ir]
InChIInChI=1S/C19H18N.C5H10O2.Ir/c1-4-15-6-5-7-19-17(15)8-9-18(20-19)16-11-13(2)10-14(3)12-16;1-4(6)3-5(2)7;/h5-11H,4H2,1-3H3;4,6H,3H2,1-2H3;/q-1;;
InChIKeyIMNVGPKJOOOUEZ-UHFFFAOYSA-N
MW554.71 g/mol
LogP5.23
Rot. Bonds4

About 2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium

2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium (PubChem CID 154623395) has the molecular formula C24H28IrNO2- and a molecular weight of 554.71 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium
PubChem CID154623395
Molecular FormulaC24H28IrNO2-
Molecular Weight554.71 g/mol
Exact Mass555.18
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium
SMILESCC(=O)CC(C)O.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.[Ir]
InChIInChI=1S/C19H18N.C5H10O2.Ir/c1-4-15-6-5-7-19-17(15)8-9-18(20-19)16-11-13(2)10-14(3)12-16;1-4(6)3-5(2)7;/h5-11H,4H2,1-3H3;4,6H,3H2,1-2H3;/q-1;;
InChIKeyIMNVGPKJOOOUEZ-UHFFFAOYSA-N
XLogP5.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.71
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol
CID 164944944
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium
CID 159492052
3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium
CID 159285910
(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium
CID 154591164
3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 159893845
tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol
CID 162285870
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium
CID 164702240
bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol
CID 162285874
5-cyclobutyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cycloheptyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclohexyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)
CID 158485270
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium
CID 176851411
2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627665

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium (CID 154623395) is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium is CC(=O)CC(C)O.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium?
The InChIKey is IMNVGPKJOOOUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.C5H10O2.Ir/c1-4-15-6-5-7-19-17(15)8-9-18(20-19)16-11-13(2)10-14(3)12-16;1-4(6)3-5(2)7;/h5-11H,4H2,1-3H3;4,6H,3H2,1-2H3;/q-1;;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium?
2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium has a molecular weight of 554.71 g/mol, XLogP of 5.23, 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)-5-ethylquinoline;4-hydroxypentan-2-one;iridium is sourced from PubChem (CID 154623395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).