A1MAY
Summary
| Name: | 4-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]butyric acid |
| Formula: | C21 H26 B10 F6 O4 |
| Formal charge: | 0 |
| Formula weight: | 564.529 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/C21H26B10F6O4/c32-18(33,34)17(40,19(35,36)37)12-3-5-13(6-4-12)20-22-21(14-7-9-15(10-8-14)41-11-1-2-16(38)39)23(20,22)25(20)27(21,23)29(21)26(21,22)24(20,22)28(20,25)30(24,26,29)31(25,27,28)29/h3-10,22-31,40H,1-2,11H2,(H,38,39) |
| InChIKey | InChI | 1.06 | VSZPPKKKYYENSC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCOc1ccc(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)CCCOc1ccc(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)OCCCC(=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)OCCCC(=O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O |
