(Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium

C22H20IrNO3- — CID 58106867

IUPAC(Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium
SMILESCC(=O)/C=C(\O)CC(C)c1cccc(Oc2[c-]cc3ccccc3c2)n1.[Ir]
InChIInChI=1S/C22H20NO3.Ir/c1-15(12-19(25)13-16(2)24)21-8-5-9-22(23-21)26-20-11-10-17-6-3-4-7-18(17)14-20;/h3-10,13-15,25H,12H2,1-2H3;/q-1;/b19-13-;
InChIKeyXQBMNCLENUJGCO-OKOHOLKASA-N
MW538.62 g/mol
LogP5.35
Rot. Bonds6

About (Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium

(Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium (PubChem CID 58106867) has the molecular formula C22H20IrNO3- and a molecular weight of 538.62 g/mol. Its IUPAC name is (Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium.

Molecular Properties

Compound Name(Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium
PubChem CID58106867
Molecular FormulaC22H20IrNO3-
Molecular Weight538.62 g/mol
Exact Mass539.11
IUPAC Name(Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium
SMILESCC(=O)/C=C(\O)CC(C)c1cccc(Oc2[c-]cc3ccccc3c2)n1.[Ir]
InChIInChI=1S/C22H20NO3.Ir/c1-15(12-19(25)13-16(2)24)21-8-5-9-22(23-21)26-20-11-10-17-6-3-4-7-18(17)14-20;/h3-10,13-15,25H,12H2,1-2H3;/q-1;/b19-13-;
InChIKeyXQBMNCLENUJGCO-OKOHOLKASA-N
XLogP5.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 55.35
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'}

Analyze (Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium 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

2-phenyl-5-propan-2-yl-5H-chromeno[2,3-b]pyridine
CID 57618149
(Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium
CID 58106747
iridium;2-(phenoxy)-6-[1-[6-(4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine
CID 58106765
(Z)-4,6-dihydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;platinum
CID 58106833
(Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium
CID 58107056
2-methyl-5-propan-2-yl-5H-chromeno[2,3-b]pyridine
CID 68216828
2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-5-methyl-5H-chromeno[2,3-b]pyridine;ethane
CID 143629931
2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 153447006
(Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide
CID 153447074
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-phenylisoquinoline
CID 153460542
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(phenoxy)-3-propan-2-ylisoquinoline
CID 153460562
1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153460566

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium?
The IUPAC name of (Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium (CID 58106867) is (Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium.
What is the SMILES notation for (Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium?
The canonical SMILES for (Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium is CC(=O)/C=C(\O)CC(C)c1cccc(Oc2[c-]cc3ccccc3c2)n1.[Ir].
What is the InChIKey of (Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium?
The InChIKey is XQBMNCLENUJGCO-OKOHOLKASA-N. The full InChI is InChI=1S/C22H20NO3.Ir/c1-15(12-19(25)13-16(2)24)21-8-5-9-22(23-21)26-20-11-10-17-6-3-4-7-18(17)14-20;/h3-10,13-15,25H,12H2,1-2H3;/q-1;/b19-13-;.
What are the key properties of (Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium?
(Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium has a molecular weight of 538.62 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-6-[6-(3H-naphthalen-3-id-2-yloxy)-2-pyridinyl]hept-3-en-2-one;iridium is sourced from PubChem (CID 58106867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).