WRK
Summary
| Name: | [2,18-bis(2-carboxyethyl)-7,12-diethenyl-3,8,13,17-tetramethyl-21-(2-oxo-3-phenylpropyl)porphyrin-21-iumato(2-)-kappa~3~N~22~,N~23~,N~24~]iron(2+) |
| Formula: | C43 H41 Fe N4 O5 |
| Formal charge: | 1 |
| Formula weight: | 749.654 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [2,18-bis(2-carboxyethyl)-7,12-diethenyl-3,8,13,17-tetramethyl-21-(2-oxo-3-phenylpropyl)porphyrin-21-iumato(2-)-kappa~3~N~22~,N~23~,N~24~]iron(1+) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C=C)=C(C)C=6C=C7C(C)=C(CCC(=O)O)C(=CC1=[N+]2CC(=O)Cc1ccccc1)N7[Fe](n43)N5=6 |
| InChI | InChI | 1.06 | InChI=1S/C43H42N4O5.Fe/c1-7-30-24(3)34-19-35-26(5)32(14-16-42(49)50)39(46-35)22-41-33(15-17-43(51)52)27(6)40(47(41)23-29(48)18-28-12-10-9-11-13-28)21-38-31(8-2)25(4)36(45-38)20-37(30)44-34;/h7-13,19-22H,1-2,14-18,23H2,3-6H3,(H3,44,45,46,49,50,51,52);/q;+2/p-1/b34-19-,35-19-,36-20-,37-20-,38-21-,39-22-,40-21-,41-22-; |
| InChIKey | InChI | 1.06 | ISLBRLBQTVPQLF-SCENSBSMSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(CCC(O)=O)\C2=C\C3=[N+](CC(=O)Cc4ccccc4)C(=C\c5n6[Fe][N@@]2C1=CC7=NC(=Cc6c(C)c5C=C)C(=C7C)C=C)/C(=C3CCC(O)=O)C |
| SMILES | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=CC3=[N+](CC(=O)Cc4ccccc4)C(=Cc5n6[Fe][N]2C1=CC7=NC(=Cc6c(C)c5C=C)C(=C7C)C=C)C(=C3CCC(O)=O)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2n3c(c1C=C)/C=C\4/C(=C(C(=[N+]4CC(=O)Cc5ccccc5)/C=C\6/C(=C(C7=CC8=[N]([Fe]3N76)C(=C2)C(=C8C)C=C)C)CCC(=O)O)CCC(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2n3c(c1C=C)C=C4C(=C(C(=[N+]4CC(=O)Cc5ccccc5)C=C6C(=C(C7=CC8=[N]([Fe]3N76)C(=C2)C(=C8C)C=C)C)CCC(=O)O)CCC(=O)O)C |
