335
Summary
| Name: | [4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL](DIFLUORO)METHYLPHOSPHONIC ACID |
| Formula: | C29 H25 F4 N3 O6 P2 |
| Formal charge: | 0 |
| Formula weight: | 649.466 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {[2-(1H-benzotriazol-1-yl)-2-phenylpropane-1,3-diyl]bis[benzene-4,1-diyl(difluoromethanediyl)]}bis(phosphonic acid) |
| OpenEye OEToolkits | 1.5.0 | [[4-[2-(benzotriazol-1-yl)-3-[4-(difluoro-phosphono-methyl)phenyl]-2-phenyl-propyl]phenyl]-difluoro-methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(c1ccc(cc1)CC(c2ccccc2)(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)c5ccccc5)cc1 |
| SMILES | CACTVS | 3.341 | O[P](O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)(n3nnc4ccccc34)c5ccccc5)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4 |
| InChI | InChI | 1.03 | InChI=1S/C29H25F4N3O6P2/c30-28(31,43(37,38)39)23-14-10-20(11-15-23)18-27(22-6-2-1-3-7-22,36-26-9-5-4-8-25(26)34-35-36)19-21-12-16-24(17-13-21)29(32,33)44(40,41)42/h1-17H,18-19H2,(H2,37,38,39)(H2,40,41,42) |
| InChIKey | InChI | 1.03 | WNNXXNZHCLRWMD-UHFFFAOYSA-N |
