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

C26H17IrN2S2- — CID 158906670

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium
SMILES[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc(-c2cc3ccccc3s2)nc1
InChIInChI=1S/C13H9NS.C13H8NS.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h1-9H;1-8H;/q;-1;
InChIKeyMAKXRHLTHBMVDU-UHFFFAOYSA-N
MW613.79 g/mol
LogP7.72
Rot. Bonds2

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

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium (PubChem CID 158906670) has the molecular formula C26H17IrN2S2- and a molecular weight of 613.79 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium
PubChem CID158906670
Molecular FormulaC26H17IrN2S2-
Molecular Weight613.79 g/mol
Exact Mass614.05
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium
SMILES[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc(-c2cc3ccccc3s2)nc1
InChIInChI=1S/C13H9NS.C13H8NS.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h1-9H;1-8H;/q;-1;
InChIKeyMAKXRHLTHBMVDU-UHFFFAOYSA-N
XLogP7.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.79
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzothiophen-2-yl)pyridine;methanol
CID 143810360
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione
CID 59413495
4-(1-benzothiophen-2-yl)-2-pyridin-2-ylpyrimidine
CID 1485413
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole
CID 58099167
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium
CID 148776748
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium
CID 59748604
bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate)
CID 174243006
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol
CID 59748618
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
CID 91810340
2-[6-(bromomethyl)-1-benzothiophen-2-yl]pyridine
CID 142679353
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527358
2-(4-fluoro-1-benzothiophen-2-yl)pyridine
CID 102139061

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium (CID 158906670) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium is [Ir].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc(-c2cc3ccccc3s2)nc1.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium?
The InChIKey is MAKXRHLTHBMVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS.C13H8NS.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h1-9H;1-8H;/q;-1;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium has a molecular weight of 613.79 g/mol, XLogP of 7.72, 2 rotatable bonds, 0 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;2-(1-benzothiophen-2-yl)pyridine;iridium is sourced from PubChem (CID 158906670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).