![[(5-eta-C10H15)(p(ome)3ir(ph)CD2CL2]-[B(3,5-C6H3(CF3)2)4]](/api/spectrum/5NBMBXEhZnG/structure.png?h=300&w=458 "[(5-eta-C10H15)(p(ome)3ir(ph)CD2CL2]-[B(3,5-C6H3(CF3)2)4]")
| SpectraBase Compound ID | KeTwiL9Xnkl |
|---|---|
| InChI | InChI=1S/C32H12BF24.C10H15.C6H5.C3H10O3P.CH3Cl2.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-6-7(2)9(4)10(5)8(6)3;1-2-4-6-5-3-1;1-4-7(5-2)6-3;2-1-3;/h1-12H;1-5H3;1-5H;7H,1-3H3;2H,1H2;/q-1;;;2*+1;-1/i;;;;1D2; |
| InChIKey | HVPHZMJUTZZAAB-MEIPEUCVSA-N |
| Mol Weight | 1479.8 g/mol |
| Molecular Formula | C52H422H2BCl2F24IrO3P |
| Exact Mass | 1479.186971 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5NBMBXEhZnG |
|---|---|
| Name | [(5-eta-C10H15)(p(ome)3ir(ph)CD2CL2]-[B(3,5-C6H3(CF3)2)4] |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1479.186971246 u |
| Formula | C52H42[2H]2BCl2F24IrO3P |
| InChI | InChI=1S/C32H12BF24.C10H15.C6H5.C3H10O3P.CH3Cl2.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-6-7(2)9(4)10(5)8(6)3;1-2-4-6-5-3-1;1-4-7(5-2)6-3;2-1-3;/h1-12H;1-5H3;1-5H;7H,1-3H3;2H,1H2;/q-1;;;2*+1;-1/i;;;;1D2; |
| InChIKey | HVPHZMJUTZZAAB-MEIPEUCVSA-N |
| Molecular Weight | 1479.802 g/mol |
| Nominal Mass | 1479 u |
| SMILES | C([2H])([Cl][Ir+]1234(C5(C4(=C3(C2(=C15C)C)C)C)C)([PH](OC)(OC)OC)C1=CC=CC=C1)(Cl)[2H].C(F)(C=1C=C(C=C([B-](C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C1)C(F)(F)F)(F)F |