6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C32H42IrNO2- — CID 153438250

IUPAC6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)C(=O)/C=C(\O)C(C)CC.CCCCc1ccc2c(-c3[c-]c(C)cc(C)c3)nccc2c1.[Ir]
InChIInChI=1S/C21H22N.C11H20O2.Ir/c1-4-5-6-17-7-8-20-18(14-17)9-10-22-21(20)19-12-15(2)11-16(3)13-19;1-5-8(3)10(12)7-11(13)9(4)6-2;/h7-12,14H,4-6H2,1-3H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyMLXQPBIXUFUQLB-YAJOTRLJSA-N
MW664.91 g/mol
LogP8.75
Rot. Bonds9

About 6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 153438250) has the molecular formula C32H42IrNO2- and a molecular weight of 664.91 g/mol. Its IUPAC name is 6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID153438250
Molecular FormulaC32H42IrNO2-
Molecular Weight664.91 g/mol
Exact Mass665.29
IUPAC Name6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)C(=O)/C=C(\O)C(C)CC.CCCCc1ccc2c(-c3[c-]c(C)cc(C)c3)nccc2c1.[Ir]
InChIInChI=1S/C21H22N.C11H20O2.Ir/c1-4-5-6-17-7-8-20-18(14-17)9-10-22-21(20)19-12-15(2)11-16(3)13-19;1-5-8(3)10(12)7-11(13)9(4)6-2;/h7-12,14H,4-6H2,1-3H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyMLXQPBIXUFUQLB-YAJOTRLJSA-N
XLogP8.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.91
LogP ≤ 58.75
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

1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-7-ethyl-6-hydroxy-3-methylnon-5-en-4-one;iridium
CID 153438254
1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium
CID 177119847
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
CID 155638334
(Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium
CID 164787297
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-propan-2-ylsilane;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;iridium
CID 155637942
1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 153438234
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155638827
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-propan-2-ylsilane;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;iridium
CID 155638226
(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline
CID 168744189
(Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 153455561
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-selena-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium
CID 167427539
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155639302

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 153438250) is 6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CCC(C)C(=O)/C=C(\O)C(C)CC.CCCCc1ccc2c(-c3[c-]c(C)cc(C)c3)nccc2c1.[Ir].
What is the InChIKey of 6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is MLXQPBIXUFUQLB-YAJOTRLJSA-N. The full InChI is InChI=1S/C21H22N.C11H20O2.Ir/c1-4-5-6-17-7-8-20-18(14-17)9-10-22-21(20)19-12-15(2)11-16(3)13-19;1-5-8(3)10(12)7-11(13)9(4)6-2;/h7-12,14H,4-6H2,1-3H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.
What are the key properties of 6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 664.91 g/mol, XLogP of 8.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 153438250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).