7AZ
Summary
| Name: | phosphonato-calix[6]arene |
| Formula: | C42 H42 O24 P6 |
| Formal charge: | 0 |
| Formula weight: | 1116.611 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 | 1.03 | InChI=1S/C42H42O24P6/c43-37-19-1-20-8-32(68(52,53)54)10-22(38(20)44)3-24-12-34(70(58,59)60)14-26(40(24)46)5-28-16-36(72(64,65)66)18-30(42(28)48)6-29-17-35(71(61,62)63)15-27(41(29)47)4-25-13-33(69(55,56)57)11-23(39(25)45)2-21(37)9-31(7-19)67(49,50)51/h7-18,43-48H,1-6H2,(H2,49,50,51)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)(H2,61,62,63)(H2,64,65,66) |
| InChIKey | InChI | 1.03 | QYHXEDFDCVRPFA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc1cc(c2)[P](O)(O)=O)c7O)[P](O)(O)=O)c6O)[P](O)(O)=O)c5O)[P](O)(O)=O)c4O)[P](O)(O)=O)c3O)[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc1cc(c2)[P](O)(O)=O)c7O)[P](O)(O)=O)c6O)[P](O)(O)=O)c5O)[P](O)(O)=O)c4O)[P](O)(O)=O)c3O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)Cc6cc(cc(c6O)Cc7cc(cc(c7O)C2)P(=O)(O)O)P(=O)(O)O)P(=O)(O)O)P(=O)(O)O)P(=O)(O)O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)Cc6cc(cc(c6O)Cc7cc(cc(c7O)C2)P(=O)(O)O)P(=O)(O)O)P(=O)(O)O)P(=O)(O)O)P(=O)(O)O)O)P(=O)(O)O |
