X8P
Summary
| Name: | (tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)prop-1-en-1-yl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium |
| Formula: | C58 H62 N8 O3 Ru S |
| Formal charge: | 0 |
| Formula weight: | 1052.3 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)propyl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(Cc1ccccc1)NC(OC(C)(C)C)=O)SC(Cc2ccccc2)C(NCCCc3cn(ccc3)[Ru]68%11(n4c(cccc4c5n6cccc5)c7ccccn78)n9c(cccc9C)c%10cccc(n%10%11)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C31H39N3O3S.C15H11N3.C12H12N2.Ru/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26;1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-9-5-3-7-11(13-9)12-8-4-6-10(2)14-12;/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36);1-11H;3-8H,1-2H3;/t27-,28+;;;/m0.../s1 |
| InChIKey | InChI | 1.03 | FVGJXMAFINABIT-VKKDUPNPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [Ru].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc3ccccc3)C(=O)NCCCc4cccnc4)Cc5ccccc5.c6ccc(nc6)c7cccc(n7)c8ccccn8 |
| SMILES | CACTVS | 3.385 | [Ru].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N[CH](CS[CH](Cc3ccccc3)C(=O)NCCCc4cccnc4)Cc5ccccc5.c6ccc(nc6)c7cccc(n7)c8ccccn8 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CC=CC2=[N]1[Ru]34([N]5=C(C=CC=C5)C6=[N]3C(=CC=C6)C7=CC=CC=[N]47)([N]8=C2C=CC=C8C)[N]9=CC=CC(=C9)CCCNC(=O)[C@@H](Cc1ccccc1)SC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CC=CC2=[N]1[Ru]34([N]5=C(C=CC=C5)C6=[N]3C(=CC=C6)C7=CC=CC=[N]47)([N]8=C2C=CC=C8C)[N]9=CC=CC(=C9)CCCNC(=O)C(Cc1ccccc1)SCC(Cc1ccccc1)NC(=O)OC(C)(C)C |
