(Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide

C26H21IrN2O2S- — CID 176651640

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide
SMILESCC(=O)/C=C(/C)O.Cc1cncc2c1sc1c(-c3ccc4ccccc4n3)[c-]ccc12.[Ir]
InChIInChI=1S/C21H13N2S.C5H8O2.Ir/c1-13-11-22-12-17-15-6-4-7-16(21(15)24-20(13)17)19-10-9-14-5-2-3-8-18(14)23-19;1-4(6)3-5(2)7;/h2-6,8-12H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyONIXWMVRSQJWFS-LWFKIUJUSA-N
MW617.75 g/mol
LogP6.81
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide

(Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide (PubChem CID 176651640) has the molecular formula C26H21IrN2O2S- and a molecular weight of 617.75 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide
PubChem CID176651640
Molecular FormulaC26H21IrN2O2S-
Molecular Weight617.75 g/mol
Exact Mass618.10
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide
SMILESCC(=O)/C=C(/C)O.Cc1cncc2c1sc1c(-c3ccc4ccccc4n3)[c-]ccc12.[Ir]
InChIInChI=1S/C21H13N2S.C5H8O2.Ir/c1-13-11-22-12-17-15-6-4-7-16(21(15)24-20(13)17)19-10-9-14-5-2-3-8-18(14)23-19;1-4(6)3-5(2)7;/h2-6,8-12H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyONIXWMVRSQJWFS-LWFKIUJUSA-N
XLogP6.81
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide 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-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline
CID 162453506
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium
CID 168801351
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine
CID 59575301
2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627662
8-[2-(2,6-dimethylphenyl)thieno[3,2-b]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155629179
6-tert-butyl-2-[6-(6-tert-butylquinolin-2-yl)-3,7-dihydrodibenzofuran-3,7-diid-4-yl]quinoline;bis((Z)-4-hydroxypent-3-en-2-one);platinum
CID 171419641
2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium
CID 157230026
(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine
CID 155629226
(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine
CID 155628758
5-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)thieno[2,3-c]pyridine;5-(3H-dibenzofuran-3-id-4-yl)-2-phenylthieno[2,3-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)
CID 161388618

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide (CID 176651640) is (Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide is CC(=O)/C=C(/C)O.Cc1cncc2c1sc1c(-c3ccc4ccccc4n3)[c-]ccc12.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide?
The InChIKey is ONIXWMVRSQJWFS-LWFKIUJUSA-N. The full InChI is InChI=1S/C21H13N2S.C5H8O2.Ir/c1-13-11-22-12-17-15-6-4-7-16(21(15)24-20(13)17)19-10-9-14-5-2-3-8-18(14)23-19;1-4(6)3-5(2)7;/h2-6,8-12H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide?
(Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide has a molecular weight of 617.75 g/mol, XLogP of 6.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide is sourced from PubChem (CID 176651640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).