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

C24H26IrNO2- — CID 59348531

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc(C)c3c(C)cccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C19H18N.C5H8O2.Ir/c1-12-8-13(2)10-16(9-12)18-11-15(4)19-14(3)6-5-7-17(19)20-18;1-4(6)3-5(2)7;/h5-9,11H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyFNIRDPXMXHXVKV-LWFKIUJUSA-N
MW552.69 g/mol
LogP5.97
Rot. Bonds2

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

2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59348531) has the molecular formula C24H26IrNO2- and a molecular weight of 552.69 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID59348531
Molecular FormulaC24H26IrNO2-
Molecular Weight552.69 g/mol
Exact Mass553.16
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc(C)c3c(C)cccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C19H18N.C5H8O2.Ir/c1-12-8-13(2)10-16(9-12)18-11-15(4)19-14(3)6-5-7-17(19)20-18;1-4(6)3-5(2)7;/h5-9,11H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyFNIRDPXMXHXVKV-LWFKIUJUSA-N
XLogP5.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 55.97
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-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
2-(3,5-dimethylbenzene-6-id-1-yl)-6-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162348
5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium
CID 159166986
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
4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-dimethylbenzo[h]quinazoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162693146
6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,6-dimethylphenyl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626577
3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166512505
2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,7-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,6-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium)
CID 158797157
2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine
CID 169428713
2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59546979
6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626669
3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium
CID 159492052

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59348531) is 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc(C)c3c(C)cccc3n2)cc(C)c1.[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is FNIRDPXMXHXVKV-LWFKIUJUSA-N. The full InChI is InChI=1S/C19H18N.C5H8O2.Ir/c1-12-8-13(2)10-16(9-12)18-11-15(4)19-14(3)6-5-7-17(19)20-18;1-4(6)3-5(2)7;/h5-9,11H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 552.69 g/mol, XLogP of 5.97, 2 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)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59348531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).