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

C24H28IrNO3S- — CID 153460436

IUPAC(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccccc1Oc1nccc2ccsc12
InChIInChI=1S/C13H8NOS.C11H20O2.Ir/c1-2-4-11(5-3-1)15-13-12-10(6-8-14-13)7-9-16-12;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-4,6-9H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyVZWRVJGKUFXUKC-HXIBTQJOSA-N
MW602.78 g/mol
LogP6.98
Rot. Bonds3

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

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine (PubChem CID 153460436) has the molecular formula C24H28IrNO3S- and a molecular weight of 602.78 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine
PubChem CID153460436
Molecular FormulaC24H28IrNO3S-
Molecular Weight602.78 g/mol
Exact Mass603.14
IUPAC Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccccc1Oc1nccc2ccsc12
InChIInChI=1S/C13H8NOS.C11H20O2.Ir/c1-2-4-11(5-3-1)15-13-12-10(6-8-14-13)7-9-16-12;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-4,6-9H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyVZWRVJGKUFXUKC-HXIBTQJOSA-N
XLogP6.98
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 56.98
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'}

Analyze (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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;3-(phenoxy)isoquinoline
CID 153460572
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine
CID 153460616
(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)-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;3-phenylisoquinoline
CID 58239785
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;platinum;1-(6H-thieno[3,2-b]thiophen-6-id-5-yl)isoquinoline
CID 176774592
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine
CID 153461003
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 160716172
4-fluoro-3-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58281778
3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156675172
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;5-(phenoxy)selenopheno[2,3-c]pyridine
CID 153460911

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine?
The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine (CID 153460436) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine.
What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine?
The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccccc1Oc1nccc2ccsc12.
What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine?
The InChIKey is VZWRVJGKUFXUKC-HXIBTQJOSA-N. The full InChI is InChI=1S/C13H8NOS.C11H20O2.Ir/c1-2-4-11(5-3-1)15-13-12-10(6-8-14-13)7-9-16-12;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-4,6-9H;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;7-(phenoxy)thieno[2,3-c]pyridine?
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine has a molecular weight of 602.78 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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;7-(phenoxy)thieno[2,3-c]pyridine is sourced from PubChem (CID 153460436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).