(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline

C26H30IrNO2- — CID 155627723

IUPAC(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C15H10N.C11H20O2.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-8(2)5-10(12)7-11(13)6-9(3)4;/h1-6,8-11H;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyNMGIHUSUVAIJAY-YAJOTRLJSA-N
MW580.75 g/mol
LogP6.79
Rot. Bonds6

About (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline

(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline (PubChem CID 155627723) has the molecular formula C26H30IrNO2- and a molecular weight of 580.75 g/mol. Its IUPAC name is (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline.

Molecular Properties

Compound Name(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline
PubChem CID155627723
Molecular FormulaC26H30IrNO2-
Molecular Weight580.75 g/mol
Exact Mass581.19
IUPAC Name(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C15H10N.C11H20O2.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-8(2)5-10(12)7-11(13)6-9(3)4;/h1-6,8-11H;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyNMGIHUSUVAIJAY-YAJOTRLJSA-N
XLogP6.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 56.79
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-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627662
butan-2-ol;iridium;2-phenylquinoline
CID 155610243
iridium;pent-2-ene-2,4-diol;2-phenylquinoline
CID 146899847
carbanide;iridium;2-phenylquinoline;yttrium
CID 59824492
carbanide;2-phenylquinoline;platinum
CID 21044184
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium)
CID 160744997
2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627665
9-ethyl-1-phenylpyrido[3,4-b]indole;9-ethyl-2-phenylpyrido[2,3-b]indole;9-ethyl-3-phenylpyrido[3,4-b]indole;tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium)
CID 158916464
2-(5-fluoro-2-methylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627675
(Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium
CID 59517933
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;6-fluoro-4-(2-methylpropyl)-2-phenylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);6-methyl-2-(3-methylbenzene-6-id-1-yl)-4-(4-methylphenyl)quinoline;6-methyl-2-(4-methylbenzene-6-id-1-yl)-4-(4-methylphenyl)quinoline
CID 158331007
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;4-[4-(2-methylpropyl)phenyl]-2-phenylpyridine
CID 159459244

Frequently Asked Questions

What is the IUPAC name of (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline?
The IUPAC name of (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline (CID 155627723) is (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline.
What is the SMILES notation for (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline?
The canonical SMILES for (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline is CC(C)CC(=O)/C=C(\O)CC(C)C.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline?
The InChIKey is NMGIHUSUVAIJAY-YAJOTRLJSA-N. The full InChI is InChI=1S/C15H10N.C11H20O2.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-8(2)5-10(12)7-11(13)6-9(3)4;/h1-6,8-11H;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.
What are the key properties of (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline?
(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline has a molecular weight of 580.75 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline is sourced from PubChem (CID 155627723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).