(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline

C26H30IrNO2- — CID 58239785

IUPAC(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C15H10N.C11H20O2.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-6,8-11H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyGOOLWUWJGQXILA-HXIBTQJOSA-N
MW580.75 g/mol
LogP6.79
Rot. Bonds2

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline (PubChem CID 58239785) has the molecular formula C26H30IrNO2- and a molecular weight of 580.75 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
PubChem CID58239785
Molecular FormulaC26H30IrNO2-
Molecular Weight580.75 g/mol
Exact Mass581.19
IUPAC Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C15H10N.C11H20O2.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-6,8-11H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyGOOLWUWJGQXILA-HXIBTQJOSA-N
XLogP6.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

4-fluoro-3-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58281778
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline
CID 153460572
3-(3-ethyl-5-pentan-3-ylbenzene-2-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463547
3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156675172
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 58239768
3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium
CID 153463281
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline
CID 162503637
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline
CID 162693196
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
CID 59348537
iridium(3+);2-methanidyloxypropane;3-phenylisoquinoline
CID 155610283
iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide
CID 146691033

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline?
The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline (CID 58239785) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline.
What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline?
The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.
What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline?
The InChIKey is GOOLWUWJGQXILA-HXIBTQJOSA-N. The full InChI is InChI=1S/C15H10N.C11H20O2.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-6,8-11H;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline?
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline has a molecular weight of 580.75 g/mol, XLogP of 6.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline is sourced from PubChem (CID 58239785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).