4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium

C22H19IrN2O2- — CID 163765492

IUPAC4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium
SMILESCC(=O)C=C(C)O.[Ir].c1ccc2[n-]c(-c3nccc4ccccc34)cc2c1
InChIInChI=1S/C17H11N2.C5H8O2.Ir/c1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;1-4(6)3-5(2)7;/h1-11H;3,6H,1-2H3;/q-1;;
InChIKeyKNNOHHBIQJGXQN-UHFFFAOYSA-N
MW535.62 g/mol
LogP5.05
Rot. Bonds2

About 4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium

4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium (PubChem CID 163765492) has the molecular formula C22H19IrN2O2- and a molecular weight of 535.62 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium
PubChem CID163765492
Molecular FormulaC22H19IrN2O2-
Molecular Weight535.62 g/mol
Exact Mass536.11
IUPAC Name4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium
SMILESCC(=O)C=C(C)O.[Ir].c1ccc2[n-]c(-c3nccc4ccccc34)cc2c1
InChIInChI=1S/C17H11N2.C5H8O2.Ir/c1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;1-4(6)3-5(2)7;/h1-11H;3,6H,1-2H3;/q-1;;
InChIKeyKNNOHHBIQJGXQN-UHFFFAOYSA-N
XLogP5.05
TPSA64.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;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

(Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
CID 59476034
(Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole
CID 59638803
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
C39H39IrN2O2
CID 175684395
bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 159287559
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58401107
5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid
CID 106696372
(Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline
CID 156674454
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
CID 165170354
CID 165170354
CID 164814733
CID 164814733

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium?
The IUPAC name of 4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium (CID 163765492) is 4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium?
The canonical SMILES for 4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium is CC(=O)C=C(C)O.[Ir].c1ccc2[n-]c(-c3nccc4ccccc34)cc2c1.
What is the InChIKey of 4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium?
The InChIKey is KNNOHHBIQJGXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N2.C5H8O2.Ir/c1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;1-4(6)3-5(2)7;/h1-11H;3,6H,1-2H3;/q-1;;.
What are the key properties of 4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium?
4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium has a molecular weight of 535.62 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium is sourced from PubChem (CID 163765492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).