RFA
Summary
| Name: | DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II) |
| Formula: | C54 H43 F8 N7 Ru |
| Formal charge: | null |
| Formula weight: | 1043.023 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (OC-6-3'3-C)-bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[(1R,3S,5r,7r)-N-{2,2',3,3',5,5',6,6'-octafluoro-4'-[(4'-methyl[2,2'-bipyridin]-4-yl-kappa~2~N~1~,N~1'~)methyl][1,1'-biphenyl]-4-yl}adamantan-2-amine]ruthenium(2+) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Fc1c(F)c(NC2C3CC4CC(C3)CC2C4)c(F)c(F)c1c1c(F)c(F)c(Cc2cc3c4cc(C)ccn4[Ru+2]45(n6ccccc6c6ccccn64)(n4ccccc4c4ccccn45)n3cc2)c(F)c1F |
| InChI | InChI | 1.06 | InChI=1S/C34H27F8N3.2C10H8N2.Ru/c1-14-2-4-43-21(6-14)22-13-15(3-5-44-22)12-20-25(35)27(37)23(28(38)26(20)36)24-29(39)31(41)34(32(42)30(24)40)45-33-18-8-16-7-17(10-18)11-19(33)9-16;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2-6,13,16-19,33,45H,7-12H2,1H3;2*1-8H;/q;;;+2/t16-,17+,18-,19+,33-;;; |
| InChIKey | InChI | 1.06 | MRKRIKBMFCBBEO-OSGJWXMXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [Ru++].Cc1ccnc(c1)c2cc(Cc3c(F)c(F)c(c(F)c3F)c4c(F)c(F)c(NC5C6CC7CC(C6)CC5C7)c(F)c4F)ccn2.c8ccc(nc8)c9ccccn9.c%10ccc(nc%10)c%11ccccn%11 |
| SMILES | CACTVS | 3.385 | [Ru++].Cc1ccnc(c1)c2cc(Cc3c(F)c(F)c(c(F)c3F)c4c(F)c(F)c(NC5C6CC7CC(C6)CC5C7)c(F)c4F)ccn2.c8ccc(nc8)c9ccccn9.c%10ccc(nc%10)c%11ccccn%11 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1=CC2=[N](C=C1)[Ru+2]34([N]5=C(C=CC=C5)C6=[N]3C=CC=C6)([N]7=C(C=CC=C7)C8=[N]4C=CC=C8)[N]9=C2C=C(C=C9)Cc1c(c(c(c(c1F)F)c1c(c(c(c(c1F)F)NC1C2CC3CC(C2)CC1C3)F)F)F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1=CC2=[N](C=C1)[Ru+2]34([N]5=C(C=CC=C5)C6=[N]3C=CC=C6)([N]7=C(C=CC=C7)C8=[N]4C=CC=C8)[N]9=C2C=C(C=C9)Cc1c(c(c(c(c1F)F)c1c(c(c(c(c1F)F)NC1C2CC3CC(C2)CC1C3)F)F)F)F |
