9D7
Summary
| Name: | [4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc |
| Formula: | C33 H20 N4 O2 Zn |
| Formal charge: | 0 |
| Formula weight: | 569.946 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1=CC=3N2=C1C(=C7N6[Zn]25n4c(ccc4C=3)C(=C8N5=C(C=C6C=C7)C=C8)c9ccc(cc9)C(O)=O)c%10ccccc%10 |
| InChI | InChI | 1.03 | InChI=1S/C33H21N4O2.Zn/c38-33(39)22-8-6-21(7-9-22)32-29-16-12-25(36-29)18-23-10-14-27(34-23)31(20-4-2-1-3-5-20)28-15-11-24(35-28)19-26-13-17-30(32)37-26;/h1-19H,(H2-,34,35,36,37,38,39);/q-1;+2/p-1/b23-18-,24-19-,25-18-,26-19-,31-27-,31-28-,32-29-,32-30-; |
| InChIKey | InChI | 1.03 | BQOXGOKXDBIPTM-LTTHWXANSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(cc1)C2=C3C=CC(=N3)C=C4C=CC5=C(c6ccccc6)C7=NC(=Cc8ccc2n8[Zn][N@]45)C=C7 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(cc1)C2=C3C=CC(=N3)C=C4C=CC5=C(c6ccccc6)C7=NC(=Cc8ccc2n8[Zn][N]45)C=C7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C2=C3C=CC4=CC5=[N]6C(=C(c7ccc8n7[Zn]6(N43)[N]9=C2C=CC9=C8)c1ccc(cc1)C(=O)O)C=C5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C2=C3C=CC4=CC5=[N]6C(=C(c7ccc8n7[Zn]6(N43)[N]9=C2C=CC9=C8)c1ccc(cc1)C(=O)O)C=C5 |
