A1MAX
Summary
| Name: | 3-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]propionic acid |
| Formula: | C20 H24 B10 F6 O4 |
| Formal charge: | 0 |
| Formula weight: | 550.503 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H24B10F6O4/c31-17(32,33)16(39,18(34,35)36)11-1-3-12(4-2-11)19-21-20(13-5-7-14(8-6-13)40-10-9-15(37)38)22(19,21)24(19)26(20,22)28(20)25(20,21)23(19,21)27(19,24)29(23,25,28)30(24,26,27)28/h1-8,21-30,39H,9-10H2,(H,37,38) |
| InChIKey | InChI | 1.06 | IFINRYMCFWTIFB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCOc1ccc(cc1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)CCOc1ccc(cc1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787C911([BH]232[BH]715C4%1062c1ccc(cc1)OCCC(=O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787C911([BH]232[BH]715C4%1062c1ccc(cc1)OCCC(=O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O |
