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

C24H26IrNO2- — CID 58871288

IUPAC2-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2nc3ccc(C)cc3cc2C)c(C)cc1.[Ir]
InChIInChI=1S/C19H18N.C5H8O2.Ir/c1-12-6-8-18-16(9-12)11-15(4)19(20-18)17-10-13(2)5-7-14(17)3;1-4(6)3-5(2)7;/h5-9,11H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyLCLAGRJKXDHUJR-LWFKIUJUSA-N
MW552.69 g/mol
LogP5.97
Rot. Bonds2

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

2-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58871288) has the molecular formula C24H26IrNO2- and a molecular weight of 552.69 g/mol. Its IUPAC name is 2-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID58871288
Molecular FormulaC24H26IrNO2-
Molecular Weight552.69 g/mol
Exact Mass553.16
IUPAC Name2-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2nc3ccc(C)cc3cc2C)c(C)cc1.[Ir]
InChIInChI=1S/C19H18N.C5H8O2.Ir/c1-12-6-8-18-16(9-12)11-15(4)19(20-18)17-10-13(2)5-7-14(17)3;1-4(6)3-5(2)7;/h5-9,11H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyLCLAGRJKXDHUJR-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

3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58871201
2-(3,5-dimethylbenzene-6-id-1-yl)-6-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162348
(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline
CID 58871379
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;trimethyl-[4-(3-methylquinolin-2-yl)benzene-5-id-1-yl]silane
CID 59022052
2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59546979
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)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
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
2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59348531
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline
CID 176631221

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58871288) is 2-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2nc3ccc(C)cc3cc2C)c(C)cc1.[Ir].
What is the InChIKey of 2-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is LCLAGRJKXDHUJR-LWFKIUJUSA-N. The full InChI is InChI=1S/C19H18N.C5H8O2.Ir/c1-12-6-8-18-16(9-12)11-15(4)19(20-18)17-10-13(2)5-7-14(17)3;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-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(2,5-dimethylbenzene-6-id-1-yl)-3,6-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-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58871288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).