| CAS Number | 2042201-18-1 |
| Catalog Number | AG01FR76(AGN-PC-3H5PIN) |
| Chemical Name | Ir[dF(F)ppy]2(dtbbpy)PF6 |
| IUPAC Name | 4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine;iridium(3+);hexafluorophosphate |
| InChI | InChI=1S/C18H24N2.2C11H5F3N.F6P.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*12-7-1-3-9(10(14)5-7)11-4-2-8(13)6-15-11;1-7(2,3,4,5)6;/h7-12H,1-6H3;2*1-2,4-6H;;/q;3*-1;+3 |
| InChI Key | DTEVMWIAJZOMHB-UHFFFAOYSA-N |
| MDL Number | MFCD31807347 |
| Molecular Formula | C40H34F12IrN4P |
| Molecular Weight | 1021.8964 |
| SMILES | F[P-](F)(F)(F)(F)F.FC1=CC2=C(C3=CC=C(F)C=[N]3[Ir+]245([N]6=CC=C(C(C)(C)C)C=C6C7=[N]5C=CC(C(C)(C)C)=C7)C8=C(C9=[N]4C=C(F)C=C9)C(F)=CC(F)=C8)C(F)=C1 |
| Synonyms | |
| Complexity | 1100 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 1022.19587g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 58 |
| Hydrogen Bond Acceptor Count | 19 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 1021.9g/mol |
| Monoisotopic Mass | 1022.19587g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 51.6Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number