(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine

C22H24IrNO4- — CID 153461003

IUPAC(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine
SMILESCC(C)C(=O)/C=C(\O)C(C)C.[Ir].[c-]1ccccc1Oc1nccc2ccoc12
InChIInChI=1S/C13H8NO2.C9H16O2.Ir/c1-2-4-11(5-3-1)16-13-12-10(6-8-14-13)7-9-15-12;1-6(2)8(10)5-9(11)7(3)4;/h1-4,6-9H;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyZBYVVEKUCFZBDS-QBBOVCHSSA-N
MW558.65 g/mol
LogP5.73
Rot. Bonds5

About (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine

(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine (PubChem CID 153461003) has the molecular formula C22H24IrNO4- and a molecular weight of 558.65 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine
PubChem CID153461003
Molecular FormulaC22H24IrNO4-
Molecular Weight558.65 g/mol
Exact Mass559.13
IUPAC Name(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine
SMILESCC(C)C(=O)/C=C(\O)C(C)C.[Ir].[c-]1ccccc1Oc1nccc2ccoc12
InChIInChI=1S/C13H8NO2.C9H16O2.Ir/c1-2-4-11(5-3-1)16-13-12-10(6-8-14-13)7-9-15-12;1-6(2)8(10)5-9(11)7(3)4;/h1-4,6-9H;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyZBYVVEKUCFZBDS-QBBOVCHSSA-N
XLogP5.73
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline
CID 153460487
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline
CID 153460568
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)selenopheno[2,3-c]pyridine
CID 153460776
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine
CID 153460616
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline
CID 153460715
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine
CID 153460436
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline
CID 169033046
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline
CID 153460987
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)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline
CID 153460572
(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline
CID 168744189
3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-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);1-methyl-4-(phenoxy)benzo[f]isoquinoline;tetrakis(1-(phenoxy)benzo[g]isoquinoline)
CID 159375519

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine?
The IUPAC name of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine (CID 153461003) is (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine.
What is the SMILES notation for (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine?
The canonical SMILES for (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine is CC(C)C(=O)/C=C(\O)C(C)C.[Ir].[c-]1ccccc1Oc1nccc2ccoc12.
What is the InChIKey of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine?
The InChIKey is ZBYVVEKUCFZBDS-QBBOVCHSSA-N. The full InChI is InChI=1S/C13H8NO2.C9H16O2.Ir/c1-2-4-11(5-3-1)16-13-12-10(6-8-14-13)7-9-15-12;1-6(2)8(10)5-9(11)7(3)4;/h1-4,6-9H;5-7,10H,1-4H3;/q-1;;/b;8-5-;.
What are the key properties of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine?
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine has a molecular weight of 558.65 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine is sourced from PubChem (CID 153461003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).