2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine

C24H16IrN2S-2 — CID 23593030

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine
SMILES[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H8NS.C11H8N.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;1-6,8-9H;/q2*-1;
InChIKeyZKLVAJVWQKNVIQ-UHFFFAOYSA-N
MW556.69 g/mol
LogP6.31
Rot. Bonds2

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine (PubChem CID 23593030) has the molecular formula C24H16IrN2S-2 and a molecular weight of 556.69 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine
PubChem CID23593030
Molecular FormulaC24H16IrN2S-2
Molecular Weight556.69 g/mol
Exact Mass557.07
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine
SMILES[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H8NS.C11H8N.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;1-6,8-9H;/q2*-1;
InChIKeyZKLVAJVWQKNVIQ-UHFFFAOYSA-N
XLogP6.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine 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

(3R,8aR)-3-(4-(pyridin-4-ylthio)phenyl)octahydroindolizine
CID 11616557
fac-Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
CID 71306700
2-(2-(Phenylthio)phenyl)pyridine
CID 24863894
3,3-Difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene
CID 139094587
2-[[9-(Pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine
CID 15678633
10-(N-Methylpiperidyliden-4)-1-azathioxanthene
CID 31768
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
CID 23593031
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
CID 23593033
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium
CID 58785347
5-(4-Fluorophenyl)sulfanyl-2-pyridin-4-ylpyridine
CID 59001821
2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 59894021
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 60122378

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine (CID 23593030) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine is [Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine?
The InChIKey is ZKLVAJVWQKNVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NS.C11H8N.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;1-6,8-9H;/q2*-1;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine has a molecular weight of 556.69 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 23593030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).