2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine

C23H13F3IrN2S2-2 — CID 23593033

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(-c2[c-]ccs2)nc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C10H5F3NS.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;11-10(12,13)7-3-4-8(14-6-7)9-2-1-5-15-9;/h1-8H;1,3-6H;/q2*-1;
InChIKeyVLQMJXGIZVNPAZ-UHFFFAOYSA-N
MW630.72 g/mol
LogP7.39
Rot. Bonds2

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine (PubChem CID 23593033) has the molecular formula C23H13F3IrN2S2-2 and a molecular weight of 630.72 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
PubChem CID23593033
Molecular FormulaC23H13F3IrN2S2-2
Molecular Weight630.72 g/mol
Exact Mass631.01
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(-c2[c-]ccs2)nc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C10H5F3NS.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;11-10(12,13)7-3-4-8(14-6-7)9-2-1-5-15-9;/h1-8H;1,3-6H;/q2*-1;
InChIKeyVLQMJXGIZVNPAZ-UHFFFAOYSA-N
XLogP7.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 57.39
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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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)-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine (CID 23593033) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine?
The InChIKey is VLQMJXGIZVNPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NS.C10H5F3NS.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;11-10(12,13)7-3-4-8(14-6-7)9-2-1-5-15-9;/h1-8H;1,3-6H;/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)-5-(trifluoromethyl)pyridine?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine has a molecular weight of 630.72 g/mol, XLogP of 7.39, 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)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 23593033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).