HIR
Summary
| Name: | methyliridium(III) mesoporphyrin |
| Formula: | C35 H33 Ir N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 781.877 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](formyl)iridium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC=1C2=Cc3c(CCC(=O)O)c(C)c4C=C5C(C)=C(C=C)C=6C=C7C(C)=C(C=C)C8=CC(C=1C)=N2[Ir](C=O)(n43)(N5=6)N78 |
| InChI | InChI | 1.06 | InChI=1S/C34H34N4O4.CHO.Ir/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;1-2;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; |
| InChIKey | InChI | 1.06 | SMNGZJSFEBZLGV-HXFTUNQESA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=Cc3n4[Ir](C=O)[N@]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(C=C)C5=CC1=N2)C |
| SMILES | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=Cc3n4[Ir](C=O)[N]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(C=C)C5=CC1=N2)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Ir]36([N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C=O)C)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Ir]36([N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C=O)C)CCC(=O)O |
