(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium

C22H27IrN2O2- — CID 58517439

IUPAC(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1cccc2ccn3ccnc3c12
InChIInChI=1S/C11H7N2.C11H20O2.Ir/c1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-3,5-8H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyGUZPVUCUKACERP-HXIBTQJOSA-N
MW543.69 g/mol
LogP5.37
Rot. Bonds1

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium (PubChem CID 58517439) has the molecular formula C22H27IrN2O2- and a molecular weight of 543.69 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
PubChem CID58517439
Molecular FormulaC22H27IrN2O2-
Molecular Weight543.69 g/mol
Exact Mass544.17
IUPAC Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1cccc2ccn3ccnc3c12
InChIInChI=1S/C11H7N2.C11H20O2.Ir/c1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-3,5-8H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyGUZPVUCUKACERP-HXIBTQJOSA-N
XLogP5.37
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.37
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?
The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium (CID 58517439) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium.
What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?
The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1cccc2ccn3ccnc3c12.
What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?
The InChIKey is GUZPVUCUKACERP-HXIBTQJOSA-N. The full InChI is InChI=1S/C11H7N2.C11H20O2.Ir/c1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-3,5-8H;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;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium has a molecular weight of 543.69 g/mol, XLogP of 5.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium is sourced from PubChem (CID 58517439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).