(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline

C29H36IrNO2- — CID 168744189

IUPAC(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline
SMILESCC(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.CCC(C)C(=O)/C=C(\O)C(C)CC.[Ir]
InChIInChI=1S/C18H16N.C11H20O2.Ir/c1-13(2)15-8-9-17-16(12-15)10-11-19-18(17)14-6-4-3-5-7-14;1-5-8(3)10(12)7-11(13)9(4)6-2;/h3-6,8-13H,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyINNBATOXELOLPO-YAJOTRLJSA-N
MW622.83 g/mol
LogP7.91
Rot. Bonds7

About (Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline

(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline (PubChem CID 168744189) has the molecular formula C29H36IrNO2- and a molecular weight of 622.83 g/mol. Its IUPAC name is (Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline.

Molecular Properties

Compound Name(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline
PubChem CID168744189
Molecular FormulaC29H36IrNO2-
Molecular Weight622.83 g/mol
Exact Mass623.24
IUPAC Name(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline
SMILESCC(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.CCC(C)C(=O)/C=C(\O)C(C)CC.[Ir]
InChIInChI=1S/C18H16N.C11H20O2.Ir/c1-13(2)15-8-9-17-16(12-15)10-11-19-18(17)14-6-4-3-5-7-14;1-5-8(3)10(12)7-11(13)9(4)6-2;/h3-6,8-13H,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyINNBATOXELOLPO-YAJOTRLJSA-N
XLogP7.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.83
LogP ≤ 57.91
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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Launch Full Analysis

Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane
CID 164733499
6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 153438250
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
1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733301
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-6-hydroxynon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline
CID 166026566
1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
CID 102348703
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
tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline
CID 161480014
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-hydroxy-3-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 153455561
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 (Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline?
The IUPAC name of (Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline (CID 168744189) is (Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline.
What is the SMILES notation for (Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline?
The canonical SMILES for (Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline is CC(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.CCC(C)C(=O)/C=C(\O)C(C)CC.[Ir].
What is the InChIKey of (Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline?
The InChIKey is INNBATOXELOLPO-YAJOTRLJSA-N. The full InChI is InChI=1S/C18H16N.C11H20O2.Ir/c1-13(2)15-8-9-17-16(12-15)10-11-19-18(17)14-6-4-3-5-7-14;1-5-8(3)10(12)7-11(13)9(4)6-2;/h3-6,8-13H,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.
What are the key properties of (Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline?
(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline has a molecular weight of 622.83 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline is sourced from PubChem (CID 168744189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).