3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C25H28IrNO2- — CID 58871201

IUPAC3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1ccc2nc(-c3[c-]cc(C)c(C)c3C)c(C)cc2c1.[Ir]
InChIInChI=1S/C20H20N.C5H8O2.Ir/c1-12-6-9-19-17(10-12)11-14(3)20(21-19)18-8-7-13(2)15(4)16(18)5;1-4(6)3-5(2)7;/h6-7,9-11H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyPZJCPOSYSMGHPX-LWFKIUJUSA-N
MW566.72 g/mol
LogP6.28
Rot. Bonds2

About 3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58871201) has the molecular formula C25H28IrNO2- and a molecular weight of 566.72 g/mol. Its IUPAC name is 3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID58871201
Molecular FormulaC25H28IrNO2-
Molecular Weight566.72 g/mol
Exact Mass567.18
IUPAC Name3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1ccc2nc(-c3[c-]cc(C)c(C)c3C)c(C)cc2c1.[Ir]
InChIInChI=1S/C20H20N.C5H8O2.Ir/c1-12-6-9-19-17(10-12)11-14(3)20(21-19)18-8-7-13(2)15(4)16(18)5;1-4(6)3-5(2)7;/h6-7,9-11H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyPZJCPOSYSMGHPX-LWFKIUJUSA-N
XLogP6.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 56.28
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-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58871288
(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline
CID 58871379
bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);6-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline;6-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;6-methyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;6-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
CID 161214040
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-(3-methylquinolin-2-yl)benzene-5-id-1-yl]silane
CID 59022052
2-(3,4-dimethylbenzene-6-id-1-yl)-4,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58871347
2-(3,5-dimethylbenzene-6-id-1-yl)-6-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162348
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium
CID 168801351
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
(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline
CID 58871183
3,6-dimethyl-2-(3,4,5-trimethylphenyl)quinoline
CID 58871253
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

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58871201) is 3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1ccc2nc(-c3[c-]cc(C)c(C)c3C)c(C)cc2c1.[Ir].
What is the InChIKey of 3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is PZJCPOSYSMGHPX-LWFKIUJUSA-N. The full InChI is InChI=1S/C20H20N.C5H8O2.Ir/c1-12-6-9-19-17(10-12)11-14(3)20(21-19)18-8-7-13(2)15(4)16(18)5;1-4(6)3-5(2)7;/h6-7,9-11H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 566.72 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58871201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).