NTE
Summary
| Name: | [3,3'-{7-ethenyl-3,8,13,17-tetramethyl-12-[(E)-2-nitroethenyl]porphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}dipro panoato(2-)]iron |
| Synonyms: | Nitriheme |
| Formula: | C34 H31 Fe N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 661.485 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {3,3'-[7-ethenyl-3,8,13,17-tetramethyl-12-(2-nitroethenyl)porphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N45[Fe]26n1c8c(c(c1C=C3N2=C(C(=C3C)\C=C\[N+]([O-])=O)C=C4C(=C(C5=CC7=N6C(C(=C7C)CCC(=O)O)=C8)\C=C)C)C)CCC(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C34H33N5O6.Fe/c1-6-21-17(2)27-15-30-24(11-12-39(44)45)20(5)26(36-30)13-25-18(3)22(7-9-33(40)41)31(37-25)16-32-23(8-10-34(42)43)19(4)28(38-32)14-29(21)35-27;/h6,11-16H,1,7-10H2,2-5H3,(H4,35,36,37,38,40,41,42,43);/q;+2/p-2/b12-11+,25-13-,26-13-,27-15-,28-14-,29-14-,30-15-,31-16-,32-16-; |
| InChIKey | InChI | 1.03 | MBEUICWDKPMPCN-RXJYIKGQSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8\C=C\[N+]([O-])=O)C)c(C)c7C=C |
| SMILES | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C[N+]([O-])=O)C)c(C)c7C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)/C=C/[N+](=O)[O-])C)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C[N+](=O)[O-])C)CCC(=O)O |
