FDD
Summary
| Name: | FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX |
| Formula: | C32 H32 Fe N4 O4 |
| Formal charge: | 5 |
| Formula weight: | 592.466 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [3,3'-(3,7,8,12,13,17-hexamethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron(5+) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC5=C(c4cc3C(=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Fe+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)C)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C32H34N4O4.Fe/c1-15-17(3)25-12-27-19(5)21(7-9-31(37)38)29(35-27)14-30-22(8-10-32(39)40)20(6)28(36-30)13-26-18(4)16(2)24(34-26)11-23(15)33-25;/h11-14H,7-10H2,1-6H3,(H4,33,34,35,36,37,38,39,40);/q;+7/p-2/b23-11-,24-11-,25-12-,26-13-,27-12-,28-13-,29-14-,30-14-; |
| InChIKey | InChI | 1.03 | FALMRKXKKOZWNG-YDTHOXGASA-L |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1c(C)c2C=C3C(=C(CCC(O)=O)C4=[N@+]3[Fe@@+3]56n2c1C=C7C(=C(C)C(=[N@@+]57)C=C8[N@@]6C(=C4)C(=C8C)CCC(O)=O)C)C |
| SMILES | CACTVS | 3.370 | Cc1c(C)c2C=C3C(=C(CCC(O)=O)C4=[N+]3[Fe+3]56n2c1C=C7C(=C(C)C(=[N+]57)C=C8[N]6C(=C4)C(=C8C)CCC(O)=O)C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1c(c2cc3[n+]4c(cc5c(c(c6n5[Fe@@+3]47n2c1cc8[n+]7c(c6)C(=C8C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1c(c2cc3[n+]4c(cc5c(c(c6n5[Fe+3]47n2c1cc8[n+]7c(c6)C(=C8C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C |
