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

C24H20IrNO2- — CID 59470234

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-c1nccc2c1ccc1ccccc12
InChIInChI=1S/C19H12N.C5H8O2.Ir/c1-2-7-15(8-3-1)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-;
InChIKeyIYXJJPWNUZYKMG-LWFKIUJUSA-N
MW546.65 g/mol
LogP5.89
Rot. Bonds2

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

(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline (PubChem CID 59470234) has the molecular formula C24H20IrNO2- and a molecular weight of 546.65 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
PubChem CID59470234
Molecular FormulaC24H20IrNO2-
Molecular Weight546.65 g/mol
Exact Mass547.11
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-c1nccc2c1ccc1ccccc12
InChIInChI=1S/C19H12N.C5H8O2.Ir/c1-2-7-15(8-3-1)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-;
InChIKeyIYXJJPWNUZYKMG-LWFKIUJUSA-N
XLogP5.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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

4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)
CID 158621639
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline
CID 153460715
(Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
CID 171734635
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
(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
(Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline
CID 162506224
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;2-phenylquinoline
CID 161379115
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 159707573
(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59815313
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 170520743

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline (CID 59470234) is (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline is CC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-c1nccc2c1ccc1ccccc12.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline?
The InChIKey is IYXJJPWNUZYKMG-LWFKIUJUSA-N. The full InChI is InChI=1S/C19H12N.C5H8O2.Ir/c1-2-7-15(8-3-1)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-phenylbenzo[f]isoquinoline?
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline has a molecular weight of 546.65 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline is sourced from PubChem (CID 59470234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).