P27
Summary
| Name: | {[2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-(3,4-DIFLUOROPHENYL)PROPANE-1,3-DIYL]BIS[4,1-PHENYLENE(DIFLUOROMETHYLENE)]}BIS(PHOSPHONIC ACID) |
| Formula: | C29 H23 F6 N3 O6 P2 |
| Formal charge: | 0 |
| Formula weight: | 685.447 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {[2-(1H-benzotriazol-1-yl)-2-(3,4-difluorophenyl)propane-1,3-diyl]bis[benzene-4,1-diyl(difluoromethanediyl)]}bis(phosphonic acid) |
| OpenEye OEToolkits | 1.5.0 | [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-(difluoro-phosphono-methyl)phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(c1ccc(cc1)CC(c2ccc(F)c(F)c2)(n4nnc3ccccc34)Cc5ccc(cc5)C(F)(F)P(=O)(O)O)P(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[P](O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)(n3nnc4ccccc34)c5ccc(F)c(F)c5)cc1 |
| SMILES | CACTVS | 3.341 | O[P](O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)(n3nnc4ccccc34)c5ccc(F)c(F)c5)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)nnn2C(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)c5ccc(c(c5)F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)nnn2C(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)c5ccc(c(c5)F)F |
| InChI | InChI | 1.03 | InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44) |
| InChIKey | InChI | 1.03 | BTAGTGWPDROBMG-UHFFFAOYSA-N |
