(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine

C26H32IrNO3S- — CID 153460616

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccccc1Oc1nccc2sccc12
InChIInChI=1S/C13H8NOS.C13H24O2.Ir/c1-2-4-10(5-3-1)15-13-11-7-9-16-12(11)6-8-14-13;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-4,6-9H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCCJKGGLCILNKEW-DZTQYQPZSA-N
MW630.83 g/mol
LogP7.76
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine (PubChem CID 153460616) has the molecular formula C26H32IrNO3S- and a molecular weight of 630.83 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine
PubChem CID153460616
Molecular FormulaC26H32IrNO3S-
Molecular Weight630.83 g/mol
Exact Mass631.17
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccccc1Oc1nccc2sccc12
InChIInChI=1S/C13H8NOS.C13H24O2.Ir/c1-2-4-10(5-3-1)15-13-11-7-9-16-12(11)6-8-14-13;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-4,6-9H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCCJKGGLCILNKEW-DZTQYQPZSA-N
XLogP7.76
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 57.76
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)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline
CID 153460987
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine
CID 153460436
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168830011
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline
CID 153460715
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine
CID 153461003
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
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-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline
CID 155607609
4-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]thieno[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742428
CID 165170297
CID 165170297
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)selenopheno[2,3-c]pyridine
CID 153460776

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine (CID 153460616) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccccc1Oc1nccc2sccc12.
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine?
The InChIKey is CCJKGGLCILNKEW-DZTQYQPZSA-N. The full InChI is InChI=1S/C13H8NOS.C13H24O2.Ir/c1-2-4-10(5-3-1)15-13-11-7-9-16-12(11)6-8-14-13;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-4,6-9H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine has a molecular weight of 630.83 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine is sourced from PubChem (CID 153460616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).