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

C26H30IrNO3- — CID 153460572

IUPAC(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccccc1Oc1cc2ccccc2cn1
InChIInChI=1S/C15H10NO.C11H20O2.Ir/c1-2-8-14(9-3-1)17-15-10-12-6-4-5-7-13(12)11-16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-8,10-11H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyLQPZVXHNYOWCFC-HXIBTQJOSA-N
MW596.75 g/mol
LogP6.91
Rot. Bonds3

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

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline (PubChem CID 153460572) has the molecular formula C26H30IrNO3- and a molecular weight of 596.75 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline
PubChem CID153460572
Molecular FormulaC26H30IrNO3-
Molecular Weight596.75 g/mol
Exact Mass597.19
IUPAC Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccccc1Oc1cc2ccccc2cn1
InChIInChI=1S/C15H10NO.C11H20O2.Ir/c1-2-8-14(9-3-1)17-15-10-12-6-4-5-7-13(12)11-16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-8,10-11H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyLQPZVXHNYOWCFC-HXIBTQJOSA-N
XLogP6.91
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;pentakis(iridium);pentakis(3-(phenoxy)isoquinoline)
CID 157180428
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;5-(phenoxy)selenopheno[2,3-c]pyridine
CID 153460911
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium
CID 153460753
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)selenopheno[2,3-c]pyridine
CID 153460776
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine
CID 153460436
4-fluoro-3-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58281778
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline
CID 153460808
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline
CID 153460568
5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline
CID 162067354
3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156675172
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

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline?
The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline (CID 153460572) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline.
What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline?
The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccccc1Oc1cc2ccccc2cn1.
What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline?
The InChIKey is LQPZVXHNYOWCFC-HXIBTQJOSA-N. The full InChI is InChI=1S/C15H10NO.C11H20O2.Ir/c1-2-8-14(9-3-1)17-15-10-12-6-4-5-7-13(12)11-16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-8,10-11H;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-(phenoxy)isoquinoline?
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline has a molecular weight of 596.75 g/mol, XLogP of 6.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-(phenoxy)isoquinoline is sourced from PubChem (CID 153460572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).