iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C25H15F3IrN2S-2 — CID 58163132

IUPACiridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESFC(F)(F)c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C13H8NS.C12H7F3N.Ir/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;/h1-6,8-9H;1-3,5-8H;/q2*-1;
InChIKeyUOXWMHUXIKJXNC-UHFFFAOYSA-N
MW624.69 g/mol
LogP7.33
Rot. Bonds2

About iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine

iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 58163132) has the molecular formula C25H15F3IrN2S-2 and a molecular weight of 624.69 g/mol. Its IUPAC name is iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nameiridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID58163132
Molecular FormulaC25H15F3IrN2S-2
Molecular Weight624.69 g/mol
Exact Mass625.05
IUPAC Nameiridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESFC(F)(F)c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C13H8NS.C12H7F3N.Ir/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;/h1-6,8-9H;1-3,5-8H;/q2*-1;
InChIKeyUOXWMHUXIKJXNC-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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Frequently Asked Questions

What is the IUPAC name of iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 58163132) is iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine is FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is UOXWMHUXIKJXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NS.C12H7F3N.Ir/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;/h1-6,8-9H;1-3,5-8H;/q2*-1;.
What are the key properties of iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine 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 iridium;2-phenyl-1,3-benzothiazole;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 58163132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).