(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline

C24H20IrNO3- — CID 153460715

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1Oc1nccc2c1ccc1ccccc12
InChIInChI=1S/C19H12NO.C5H8O2.Ir/c1-2-7-15(8-3-1)21-19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;1-4(6)3-5(2)7;/h1-7,9-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyAOCUELSTLNUQEC-LWFKIUJUSA-N
MW562.65 g/mol
LogP6.02
Rot. Bonds3

About (Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline

(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline (PubChem CID 153460715) has the molecular formula C24H20IrNO3- and a molecular weight of 562.65 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline
PubChem CID153460715
Molecular FormulaC24H20IrNO3-
Molecular Weight562.65 g/mol
Exact Mass563.11
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1Oc1nccc2c1ccc1ccccc12
InChIInChI=1S/C19H12NO.C5H8O2.Ir/c1-2-7-15(8-3-1)21-19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;1-4(6)3-5(2)7;/h1-7,9-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyAOCUELSTLNUQEC-LWFKIUJUSA-N
XLogP6.02
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 56.02
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline (CID 153460715) is (Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline is CC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1Oc1nccc2c1ccc1ccccc12.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline?
The InChIKey is AOCUELSTLNUQEC-LWFKIUJUSA-N. The full InChI is InChI=1S/C19H12NO.C5H8O2.Ir/c1-2-7-15(8-3-1)21-19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;1-4(6)3-5(2)7;/h1-7,9-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline?
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline has a molecular weight of 562.65 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline is sourced from PubChem (CID 153460715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).