Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n3c2ccc1nccnc1c2n(cc3)[Ru]9(n5c4c8c(c6nc7c(nc6c4ccc5)cc(cc7C)C)cccn89)nccc(nccn)cccncc |
InChI | InChI | 1.03 | InChI=1S/C20H14N4.2C10H6N4.Ru/c1-11-9-12(2)16-15(10-11)23-19-13-5-3-7-21-17(13)18-14(20(19)24-16)6-4-8-22-18;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h3-10H,1-2H3;2*1-6H; |
InChIKey | InChI | 1.03 | WQROJLKAUDYHPI-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | [Ru].Cc1cc(C)c2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(ccc8nccnc78)n6.c9cncc(cccnccnc)n9 |
SMILES | CACTVS | 3.385 | [Ru].Cc1cc(C)c2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(ccc8nccnc78)n6.c9cncc(cccnccnc)n9 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(c2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81)C |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(c2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81)C |