(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline

C23H25IrN2O3- — CID 153460568

IUPAC(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline
SMILESCC(C)C(=O)/C=C(\O)C(C)C.[Ir].[c-]1cnccc1Oc1cc2ccccc2cn1
InChIInChI=1S/C14H9N2O.C9H16O2.Ir/c1-2-4-12-10-16-14(9-11(12)3-1)17-13-5-7-15-8-6-13;1-6(2)8(10)5-9(11)7(3)4;/h1-5,7-10H;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyHWAHKRBRWSEFNY-QBBOVCHSSA-N
MW569.68 g/mol
LogP5.53
Rot. Bonds5

About (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline

(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline (PubChem CID 153460568) has the molecular formula C23H25IrN2O3- and a molecular weight of 569.68 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline
PubChem CID153460568
Molecular FormulaC23H25IrN2O3-
Molecular Weight569.68 g/mol
Exact Mass570.15
IUPAC Name(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline
SMILESCC(C)C(=O)/C=C(\O)C(C)C.[Ir].[c-]1cnccc1Oc1cc2ccccc2cn1
InChIInChI=1S/C14H9N2O.C9H16O2.Ir/c1-2-4-12-10-16-14(9-11(12)3-1)17-13-5-7-15-8-6-13;1-6(2)8(10)5-9(11)7(3)4;/h1-5,7-10H;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyHWAHKRBRWSEFNY-QBBOVCHSSA-N
XLogP5.53
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 55.53
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-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline with MolForge

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Related Compounds

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline
CID 153460572
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-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine
CID 153461003
9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 153460844
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline
CID 169033046
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one
CID 5378288
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;6-propan-2-yl-4-(4-propan-2-ylquinolin-2-yl)-3H-[1]benzothiolo[3,2-b]pyridin-3-ide
CID 176651613
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline
CID 153460987
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;5-(phenoxy)selenopheno[2,3-c]pyridine
CID 153460911
2-isoquinolin-3-yl-3-methylbutanoic acid
CID 84792757
isoquinolin-3-yl formate
CID 142159837
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium
CID 153460753

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline?
The IUPAC name of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline (CID 153460568) is (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline.
What is the SMILES notation for (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline?
The canonical SMILES for (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline is CC(C)C(=O)/C=C(\O)C(C)C.[Ir].[c-]1cnccc1Oc1cc2ccccc2cn1.
What is the InChIKey of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline?
The InChIKey is HWAHKRBRWSEFNY-QBBOVCHSSA-N. The full InChI is InChI=1S/C14H9N2O.C9H16O2.Ir/c1-2-4-12-10-16-14(9-11(12)3-1)17-13-5-7-15-8-6-13;1-6(2)8(10)5-9(11)7(3)4;/h1-5,7-10H;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;3-(3H-pyridin-3-id-4-yloxy)isoquinoline?
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline has a molecular weight of 569.68 g/mol, XLogP of 5.53, 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;3-(3H-pyridin-3-id-4-yloxy)isoquinoline is sourced from PubChem (CID 153460568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).