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

C25H15F3IrN2S-2 — CID 23593031

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
SMILESFC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H7F3NS.C11H8N.Ir/c15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8H;1-6,8-9H;/q2*-1;
InChIKeyKPZBJXOXCAYOAU-UHFFFAOYSA-N
MW624.69 g/mol
LogP7.33
Rot. Bonds2

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

2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine (PubChem CID 23593031) has the molecular formula C25H15F3IrN2S-2 and a molecular weight of 624.69 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
PubChem CID23593031
Molecular FormulaC25H15F3IrN2S-2
Molecular Weight624.69 g/mol
Exact Mass625.05
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
SMILESFC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H7F3NS.C11H8N.Ir/c15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8H;1-6,8-9H;/q2*-1;
InChIKeyKPZBJXOXCAYOAU-UHFFFAOYSA-N
XLogP7.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

fac-Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
CID 71306700
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
4-Methylsulfanyl-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyridine
CID 15754360
2-[[2-(Trifluoromethyl)phenyl]sulfanylmethyl]pyridine
CID 20533965
Iridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine
CID 20749485
2-[5-(Trifluoromethyl)-2-pyridyl]benzo[b]thiophene
CID 22635190
iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide
CID 23394857
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
CID 23593033
Iridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 58658179
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-(3,3,4,4,5,5-Hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine
CID 59005724

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine (CID 23593031) is 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine is FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine?
The InChIKey is KPZBJXOXCAYOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3NS.C11H8N.Ir/c15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8H;1-6,8-9H;/q2*-1;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine?
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine has a molecular weight of 624.69 g/mol, XLogP of 7.33, 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)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 23593031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).