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

C23H24IrNO2- — CID 58162314

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2ccc3c(C)cccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C18H16N.C5H8O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;1-4(6)3-5(2)7;/h4-10H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyYNBUBLQNPAPGQT-LWFKIUJUSA-N
MW538.67 g/mol
LogP5.66
Rot. Bonds2

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

2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58162314) has the molecular formula C23H24IrNO2- and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID58162314
Molecular FormulaC23H24IrNO2-
Molecular Weight538.67 g/mol
Exact Mass539.14
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2ccc3c(C)cccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C18H16N.C5H8O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;1-4(6)3-5(2)7;/h4-10H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyYNBUBLQNPAPGQT-LWFKIUJUSA-N
XLogP5.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.66
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)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59348531
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
2-(3,5-dimethylbenzene-6-id-1-yl)-6-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162348
3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium
CID 159492052
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
5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium
CID 159166986
4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-dimethylbenzo[h]quinazoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162693146
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol
CID 164944944
2-(4-tert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628491
2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59546979
2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium
CID 154623395
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58162314) is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2ccc3c(C)cccc3n2)cc(C)c1.[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is YNBUBLQNPAPGQT-LWFKIUJUSA-N. The full InChI is InChI=1S/C18H16N.C5H8O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;1-4(6)3-5(2)7;/h4-10H,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)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 538.67 g/mol, XLogP of 5.66, 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)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58162314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).