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Ir[dffppy]2- (4,4′-dcf3bpy) pf6

CAT: 0926-FGD43792-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FGD43792-01Size:100 mg
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CAS Number
2030437-92-2
Smiles
FC (C=[N]12) =CC=C2C3=CC=C (F) C=[N]3[Ir+3]14 ([C-]5=CC (F) =CC (F) =C5C6=CC=C (C (F) (F) F) C=[N]46) ([N]7=C8) [C-]9=CC (F) =CC (F) =C9C7=CC=C8C (F) (F) F.[F-][P+5] ([F-]) ([F-]) ([F-]) ([F-]) [F-]
Molecular Formula
C34H16F18IrN4P
Molecular Weight
1,045.68 g/mol
Controlled
No

Chemical Information

Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);5-fluoro-2-(5-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate
CAS Number2030437-92-2
PubChem CID162405662
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);5-fluoro-2-(5-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate
Molecular FormulaC34H16F18IrN4P
Molecular Weight1045.7
Topological Polar Surface Area51.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count25
Rotatable Bond Count3
Heavy Atom Count58
Formal Charge0
Complexity1160
SMILES
C1=CC(=NC=C1C(F)(F)F)C2=C(C=C(C=[C-]2)F)F.C1=CC(=NC=C1C(F)(F)F)C2=C(C=C(C=[C-]2)F)F.C1=CC(=NC=C1F)C2=NC=C(C=C2)F.F[P-](F)(F)(F)(F)F.[Ir+3]
InChI
InChI=1S/2C12H5F5N.C10H6F2N2.F6P.Ir/c2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;11-7-1-3-9(13-5-7)10-4-2-8(12)6-14-10;1-7(2,3,4,5)6;/h2*1-2,4-6H;1-6H;;/q2*-1;;-1;+3
InChIKey
PCKUIWJUQPSZPU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);5-fluoro-2-(5-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate
CAS: 2030437-92-2
CID: 162405662
Formula: C34H16F18IrN4P
MW: 1045.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1045.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count25
Rotatable Bond Count3
Exact Mass1046.04544
Monoisotopic Mass1046.04544
Topological Polar Surface Area51.6 Ų
Heavy Atom Count58
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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