HNN
Summary
| Name: | PORPHYCENE CONTAINING MN |
| Formula: | C34 H36 Mn N4 O4 |
| Formal charge: | 2 |
| Formula weight: | 619.612 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {3,3'-[9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1~2,5~.1~8,11~.1~12,15~]tetracosa-1,3,5(24),6,8,10,12(22),13,15,17,19-undecaene-3,20-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}manganese(2+) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC=7C1=C3C(=C(C=2C=Cc6c(c(c5C8=[N+]4C(=CC=C(N1[Mn]4([N+]=23)n56)C=7C)C(=C8C)CC)C)CC)C)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C34H38N4O4.Mn/c1-7-21-19(5)31-32-20(6)22(8-2)28(38-32)14-12-26-18(4)24(10-16-30(41)42)34(36-26)33-23(9-15-29(39)40)17(3)25(35-33)11-13-27(21)37-31;/h11-14H,7-10,15-16H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b13-11-,14-12-,25-11-,26-12-,27-13-,28-14-,32-31-,34-33-; |
| InChIKey | InChI | 1.03 | YIZMGGNKFAWJJG-BWTHIWHLSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1c(C)c2n3c1C=CC4=[N@+]5C(=C6[N@]7C(=CC=C8C(=C(C)C2=[N@+]8[Mn@@]357)CC)C(=C6CCC(O)=O)C)C(=C4C)CCC(O)=O |
| SMILES | CACTVS | 3.385 | CCc1c(C)c2n3c1C=CC4=[N+]5C(=C6[N]7C(=CC=C8C(=C(C)C2=[N+]8[Mn]357)CC)C(=C6CCC(O)=O)C)C(=C4C)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Mn@@]47n2c1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CC)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Mn]47n2c1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CC)C |
