iridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine)

C36H21F9IrN3 — CID 58616114

IUPACiridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine)
SMILESFC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[Ir+3]
InChIInChI=1S/3C12H7F3N.Ir/c3*13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;/h3*1-4,6-8H;/q3*-1;+3
InChIKeyDYZSDZJOCMIDMC-UHFFFAOYSA-N
MW858.78 g/mol
LogP10.70
Rot. Bonds3

About iridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine)

iridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine) (PubChem CID 58616114) has the molecular formula C36H21F9IrN3 and a molecular weight of 858.78 g/mol. Its IUPAC name is iridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine).

Molecular Properties

Compound Nameiridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine)
PubChem CID58616114
Molecular FormulaC36H21F9IrN3
Molecular Weight858.78 g/mol
Exact Mass859.12
IUPAC Nameiridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine)
SMILESFC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[Ir+3]
InChIInChI=1S/3C12H7F3N.Ir/c3*13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;/h3*1-4,6-8H;/q3*-1;+3
InChIKeyDYZSDZJOCMIDMC-UHFFFAOYSA-N
XLogP10.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.78
LogP ≤ 510.70
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

Ir(ppy)3
CID 11388194
Tris[2-(2,4-difluorophenyl)pyridine]iridium(III)
CID 11491171
Iridium;tris(2-phenylpyridine)
CID 23386734
(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
Tris(benzo(h)quinoline-c10,n)iridium(III)
CID 59734800
(2,2-Bipyridine)bis[3,5-difluoro-2-[5-trifluoromethyl-2-pyridinyl-kN)phenyl-kC]iridium(III) hexafluorophosphate
CID 71534097
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
Bis(palladium(2+));bis(2-phenylpyridine);bis(5-(trifluoromethyl)pyridine-2-thiolate)
CID 165368112
Iridium;tris(2-phenylpyridine)
CID 71433583
4-Methyl-2-(4-methyl-2-pyridinyl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 5494444
[Ir(dF[CF3]ppy)2(dtbbpy)]PF6
CID 60160592

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine)?
The IUPAC name of iridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine) (CID 58616114) is iridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine).
What is the SMILES notation for iridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine)?
The canonical SMILES for iridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine) is FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[Ir+3].
What is the InChIKey of iridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine)?
The InChIKey is DYZSDZJOCMIDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H7F3N.Ir/c3*13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;/h3*1-4,6-8H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine)?
iridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine) has a molecular weight of 858.78 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine) is sourced from PubChem (CID 58616114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).