6CQ
Summary
| Name: | [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-)](3-methylphenyl)iron |
| Formula: | C41 H39 Fe N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 707.618 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-)](3-methylphenyl)iron |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c9([Fe]426N1=C7C(CCC(=O)O)=C(C1=Cc3n2c(c(c3\C=C)C)C=C5N4=C(C(=C5[C@H]=C)C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)cc(C)ccc9 |
| InChI | InChI | 1.03 | InChI=1S/C34H34N4O4.C7H7.Fe/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;1-7-5-3-2-4-6-7;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);2-3,5-6H,1H3;/q;;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; |
| InChIKey | InChI | 1.03 | AESCELVCCZWTTN-HXFTUNQESA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc(c1)[Fe]2[N@]3C4=CC5=NC(=Cc6n2c(C=C7N=C(C=C3C(=C4C)CCC(O)=O)C(=C7C)CCC(O)=O)c(C=C)c6C)C(=C5C)C=C |
| SMILES | CACTVS | 3.385 | Cc1cccc(c1)[Fe]2[N]3C4=CC5=NC(=Cc6n2c(C=C7N=C(C=C3C(=C4C)CCC(O)=O)C(=C7C)CCC(O)=O)c(C=C)c6C)C(=C5C)C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1cccc(c1)[Fe]234n5c6c(c(c5C=C7[N]2=C(C=C8N3C(=CC9=[N]4C(=C6)C(=C9C)C=C)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C=C)C |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1cccc(c1)[Fe]234n5c6c(c(c5C=C7[N]2=C(C=C8N3C(=CC9=[N]4C(=C6)C(=C9C)C=C)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C=C)C |
