iridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)

C36H21F9IrN3 — CID 58616119

IUPACiridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
SMILESFC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.[Ir+3]
InChIInChI=1S/3C12H7F3N.Ir/c3*13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;/h3*1-3,5-8H;/q3*-1;+3
InChIKeyVFNFQUOOKCYZDQ-UHFFFAOYSA-N
MW858.78 g/mol
LogP10.70
Rot. Bonds3

About iridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)

iridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine) (PubChem CID 58616119) has the molecular formula C36H21F9IrN3 and a molecular weight of 858.78 g/mol. Its IUPAC name is iridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine).

Molecular Properties

Compound Nameiridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
PubChem CID58616119
Molecular FormulaC36H21F9IrN3
Molecular Weight858.78 g/mol
Exact Mass859.12
IUPAC Nameiridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
SMILESFC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.[Ir+3]
InChIInChI=1S/3C12H7F3N.Ir/c3*13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;/h3*1-3,5-8H;/q3*-1;+3
InChIKeyVFNFQUOOKCYZDQ-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

Tris(2-pyridylmethyl)amine
CID 379259
3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 66829417
2-Phenyl-5-[[5-(trifluoromethyl)pyridin-3-yl]methyl]pyridine
CID 73347616
Ir(ppy)3
CID 11388194
Tris[2-(2,4-difluorophenyl)pyridine]iridium(III)
CID 11491171
Tris(2-phenylpyridine)iridium
CID 45358635
Tris(2-phenylpyridine)iridium(III)
CID 21881187
Iridium;tris(2-phenylpyridine)
CID 23386734
Tris(benzo(h)quinoline-c10,n)iridium(III)
CID 59734800
Dichlorotetrakis(2-(2-pyridinyl)phenyl)diiridium(III)
CID 60043027
(2,2-Bipyridine)bis[3,5-difluoro-2-[5-trifluoromethyl-2-pyridinyl-kN)phenyl-kC]iridium(III) hexafluorophosphate
CID 71534097
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
The IUPAC name of iridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine) (CID 58616119) is iridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine).
What is the SMILES notation for iridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
The canonical SMILES for iridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine) is FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.[Ir+3].
What is the InChIKey of iridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
The InChIKey is VFNFQUOOKCYZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H7F3N.Ir/c3*13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;/h3*1-3,5-8H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
iridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]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-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine) is sourced from PubChem (CID 58616119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).