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

C22H14IrN2S2-2 — CID 23593032

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
SMILES[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C13H8NS.C9H6NS.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10-8(4-1)9-5-3-7-11-9;/h1-8H;1-4,6-7H;/q2*-1;
InChIKeyKLEWGIPZWBLDFO-UHFFFAOYSA-N
MW562.72 g/mol
LogP6.37
Rot. Bonds2

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

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine (PubChem CID 23593032) has the molecular formula C22H14IrN2S2-2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
PubChem CID23593032
Molecular FormulaC22H14IrN2S2-2
Molecular Weight562.72 g/mol
Exact Mass563.02
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
SMILES[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C13H8NS.C9H6NS.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10-8(4-1)9-5-3-7-11-9;/h1-8H;1-4,6-7H;/q2*-1;
InChIKeyKLEWGIPZWBLDFO-UHFFFAOYSA-N
XLogP6.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 56.37
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

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CID 7207304
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2-Pyridin-4-yl-4-thiophen-2-yl-6-thiophen-3-ylpyridine
CID 44423832
2-(4-Benzylsulfanylphenyl)pyridine
CID 56682064
fac-Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
CID 71306700
4-Pyridin-2-yl-2,6-dithiophen-2-ylpyridine
CID 44276046
2-(2-(Phenylthio)phenyl)pyridine
CID 24863894
[2-(6-Methyl-3-pyridyl)ethylthio]benzene
CID 409329
3-(Benzylthio)-6-(pyridin-4-yl)pyridazine
CID 6623957
4-Methylsulfanyl-2-phenyl-6-pyridin-2-ylpyridine
CID 12672439
3,4-Bis(2-pyridyl-methylthio)toluene
CID 102259890
2-[[2-(Trifluoromethyl)phenyl]sulfanylmethyl]pyridine
CID 20533965

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine (CID 23593032) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine is [Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccsc1-c1ccccn1.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine?
The InChIKey is KLEWGIPZWBLDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NS.C9H6NS.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10-8(4-1)9-5-3-7-11-9;/h1-8H;1-4,6-7H;/q2*-1;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine has a molecular weight of 562.72 g/mol, XLogP of 6.37, 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;iridium;2-(3H-thiophen-3-id-2-yl)pyridine is sourced from PubChem (CID 23593032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).