Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(CCc1ccncc1)NCc1ccc2c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1 |
InChI | InChI | 1.06 | InChI=1S/C19H18N4O.2C15H10N.Ir/c24-19(7-5-15-8-11-20-12-9-15)23-14-16-4-6-18(22-13-16)17-3-1-2-10-21-17;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h1-4,6,8-13H,5,7,14H2,(H,23,24);2*1-6,8-11H;/q;;;+1 |
InChIKey | InChI | 1.06 | WEVFFROKHIBXQX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C(CCc1ccncc1)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8 |
SMILES | CACTVS | 3.385 | O=C(CCc1ccncc1)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C=CC3=[N]2[Ir+]45(c6c3cccc6)(c7ccccc7C8=CC=C9C=CC=CC9=[N]48)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(=O)CCc1ccncc1 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C=CC3=[N]2[Ir+]45(c6c3cccc6)(c7ccccc7C8=CC=C9C=CC=CC9=[N]48)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(=O)CCc1ccncc1 |