2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide

C25H14F3IrN6 — CID 58672249

IUPAC2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide
SMILESFC(F)(F)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.[C-]#N.[C-]#N.[C-]#N.[Ir+3]
InChIInChI=1S/C22H14F3N3.3CN.Ir/c23-22(24,25)17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-26-18)28-21(14-16)19-6-2-4-12-27-19;3*1-2;/h1-14H;;;;/q;3*-1;+3
InChIKeyXUIQMBMMRMMDBE-UHFFFAOYSA-N
MW647.64 g/mol
LogP6.18
Rot. Bonds3

About 2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide

2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide (PubChem CID 58672249) has the molecular formula C25H14F3IrN6 and a molecular weight of 647.64 g/mol. Its IUPAC name is 2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide.

Molecular Properties

Compound Name2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide
PubChem CID58672249
Molecular FormulaC25H14F3IrN6
Molecular Weight647.64 g/mol
Exact Mass648.09
IUPAC Name2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide
SMILESFC(F)(F)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.[C-]#N.[C-]#N.[C-]#N.[Ir+3]
InChIInChI=1S/C22H14F3N3.3CN.Ir/c23-22(24,25)17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-26-18)28-21(14-16)19-6-2-4-12-27-19;3*1-2;/h1-14H;;;;/q;3*-1;+3
InChIKeyXUIQMBMMRMMDBE-UHFFFAOYSA-N
XLogP6.18
TPSA110.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.64
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-Bis(2-pyridyl)-4-phenylpyridine
CID 4407216
4'-(4-Methylphenyl)-2,2'-6',2''-terpyridine
CID 146114
4-(4-Methylphenyl)-2-(6-(2-pyridyl)(2-pyridyl))pyridine
CID 20787103
2,2':6',2''-Terpyridine Platinum(Ii) Chloride
CID 444486
4-(2,4-Difluorophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
CID 5233210
(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
4'-Phenyl-2,2':6',3''-terpyridine
CID 44323142
8-[[4-[4-(2,6-Difluoro-3-pyridinyl)phenyl]-2-pyridinyl]methyl]-8-azaspiro[4.5]decane
CID 172443539
4'-(4-Fluorophenyl)-2,2':6',2''-terpyridine
CID 57357727
1,1'-Bis((5-(2,6-bis(trifluoromethyl)phenyl)pyridin-2-yl)methyl)-2,2'-bipyrrolidine
CID 117941045
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

Frequently Asked Questions

What is the IUPAC name of 2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide?
The IUPAC name of 2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide (CID 58672249) is 2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide.
What is the SMILES notation for 2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide?
The canonical SMILES for 2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide is FC(F)(F)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.[C-]#N.[C-]#N.[C-]#N.[Ir+3].
What is the InChIKey of 2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide?
The InChIKey is XUIQMBMMRMMDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3.3CN.Ir/c23-22(24,25)17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-26-18)28-21(14-16)19-6-2-4-12-27-19;3*1-2;/h1-14H;;;;/q;3*-1;+3.
What are the key properties of 2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide?
2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide has a molecular weight of 647.64 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide is sourced from PubChem (CID 58672249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).