WC5
Summary
| Name: | PROTOPORPHYRIN(CF3)2 CONTAINING FE |
| Formula: | C32 H26 F6 Fe N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 700.409 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/C32H28F6N4O4.Fe/c1-13-17(5-7-27(43)44)23-12-24-18(6-8-28(45)46)14(2)20(40-24)11-26-30(32(36,37)38)16(4)22(42-26)9-21-15(3)29(31(33,34)35)25(41-21)10-19(13)39-23;/h9-12H,5-8H2,1-4H3,(H4,39,40,41,42,43,44,45,46);/q;+2/p-2/b19-10-,20-11-,21-9-,22-9-,23-12-,24-12-,25-10-,26-11-; |
| InChIKey | InChI | 1.06 | JUYXUDVNSZZNQY-NYFTZVNFSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@@]5C(=CC6=NC(=Cc4c(C)c3C(F)(F)F)C(=C6C(F)(F)F)C)C(=C(CCC(O)=O)C5=C2)C |
| SMILES | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3C(F)(F)F)C(=C6C(F)(F)F)C)C(=C(CCC(O)=O)C5=C2)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2n3c(c1C(F)(F)F)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C)C(F)(F)F)CCC(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2n3c(c1C(F)(F)F)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C)C(F)(F)F)CCC(=O)O)C |
