iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C22H13F3IrN4S-2 — CID 20807163

IUPACiridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C13H8NS.C9H5F3N3.Ir/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-6,8-9H;1-5H;/q2*-1;
InChIKeyWGYBGXIJMYVPLV-UHFFFAOYSA-N
MW614.65 g/mol
LogP5.88
Rot. Bonds2

About iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 20807163) has the molecular formula C22H13F3IrN4S-2 and a molecular weight of 614.65 g/mol. Its IUPAC name is iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Nameiridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID20807163
Molecular FormulaC22H13F3IrN4S-2
Molecular Weight614.65 g/mol
Exact Mass615.05
IUPAC Nameiridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C13H8NS.C9H5F3N3.Ir/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-6,8-9H;1-5H;/q2*-1;
InChIKeyWGYBGXIJMYVPLV-UHFFFAOYSA-N
XLogP5.88
TPSA52.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 55.88
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 iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 20807163) is iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[c-]1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is WGYBGXIJMYVPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NS.C9H5F3N3.Ir/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-6,8-9H;1-5H;/q2*-1;.
What are the key properties of iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 614.65 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 20807163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).