2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium

C18H16IrNO2S- — CID 148776748

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)C=C(C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C5H8O2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h1-8H;3,6H,1-2H3;/q-1;;
InChIKeyMLXRBAZPTYDLEN-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.80
Rot. Bonds2

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium (PubChem CID 148776748) has the molecular formula C18H16IrNO2S- and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium
PubChem CID148776748
Molecular FormulaC18H16IrNO2S-
Molecular Weight502.62 g/mol
Exact Mass503.05
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)C=C(C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C5H8O2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h1-8H;3,6H,1-2H3;/q-1;;
InChIKeyMLXRBAZPTYDLEN-UHFFFAOYSA-N
XLogP4.80
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.80
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'}

Analyze 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;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

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
CID 91810340
pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)
CID 158606000
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione
CID 59413495
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-hydroxypent-3-en-2-one;rhodium;2-(3H-thiophen-3-id-2-yl)pyridine
CID 58963787
CID 59517860
CID 59517860
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium
CID 59748604
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline
CID 158724529
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium
CID 158906670
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol
CID 59748618
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium (CID 148776748) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium is CC(=O)C=C(C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium?
The InChIKey is MLXRBAZPTYDLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NS.C5H8O2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h1-8H;3,6H,1-2H3;/q-1;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium has a molecular weight of 502.62 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 148776748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).