Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NCc1ccc2c3ccccn3[Ir]34(c5ccccc5c5ccccn53)(c3ccccc3c3ccccn34)n2c1)CCSCc1cccnc1 |
InChI | InChI | 1.06 | InChI=1S/C20H20N4OS.2C11H8N.Ir/c25-20(8-11-26-15-17-4-3-9-21-12-17)24-14-16-6-7-19(23-13-16)18-5-1-2-10-22-18;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-10,12-13H,8,11,14-15H2,(H,24,25);2*1-6,8-9H; |
InChIKey | InChI | 1.06 | QMZANNRXXNOPDT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C(CCSCc1cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc4c5ccccn5)c6ccccc6c7ccccn7 |
SMILES | CACTVS | 3.385 | O=C(CCSCc1cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc4c5ccccn5)c6ccccc6c7ccccn7 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C3=[N]([Ir]245(c6ccccc6C7=[N]4C=CC=C7)[N]8=CC=CC=C8C9=CC=C(C=[N]59)CNC(=O)CCSCc1cccnc1)C=CC=C3 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C3=[N]([Ir]245(c6ccccc6C7=[N]4C=CC=C7)[N]8=CC=CC=C8C9=CC=C(C=[N]59)CNC(=O)CCSCc1cccnc1)C=CC=C3 |