76711728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 44 44 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 7 -1 15 -1 16 -1 3 3 4 4 5 5 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 44 45 46 47 49 49 50 50 51 52 53 53 54 54 55 55 56 56 57 57 58 58 59 60 61 61 62 63 63 64 65 65 66 66 67 67 68 68 69 69 70 70 71 72 72 73 74 75 75 76 76 77 78 79 79 80 83 84 71 83 73 84 81 121 81 82 82 83 84 23 43 24 44 25 45 26 46 47 49 48 50 47 51 48 52 61 74 62 77 63 78 64 80 24 27 28 26 29 30 31 35 32 36 33 37 34 38 32 85 86 34 87 88 39 89 40 90 41 91 42 92 43 93 44 94 45 95 46 96 97 98 99 100 48 51 53 52 54 55 56 57 101 58 102 59 103 60 104 59 105 60 106 107 108 62 65 67 64 68 69 66 109 72 81 71 110 70 111 73 112 75 82 76 74 113 79 114 78 115 77 116 117 118 80 119 120 122 123 1 1 1 1 1 1 2 1 2 2 2 1 2 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 11.0671 9.8395 10.7055 10.7055 10.7055 9.8395 10.7055 9.8395 9.8395 9.8395 1.4418 3.1857 21.3418 19.5979 12.9236 10.7564 12.9236 10.7564 13.3036 13.3036 13.3036 13.3036 2.3357 3.2018 21.3579 20.4918 2.3357 4.0678 22.2239 20.4918 3.2018 4.0678 22.2239 21.3579 1.4418 4.9778 23.1339 19.5979 0.5357 4.9858 23.1419 18.6918 0.5357 4.0838 22.2398 18.6918 12.34 11.34 13.8699 9.8102 13.8699 9.8102 14.7359 8.9442 14.7359 8.9442 15.6019 8.0782 15.6019 8.0782 12.4376 12.4376 12.4376 12.4376 11.5716 11.5716 11.5716 11.5716 11.5716 11.5716 11.5716 12.4376 11.5716 13.3036 12.4376 12.4376 13.3036 13.3036 12.4376 13.3036 10.7055 10.7055 10.7055 10.7055 3.2018 4.6047 22.7608 21.3579 1.449 5.5111 23.6672 19.6051 0 5.524 23.6801 18.1561 0 4.0814 22.2375 18.1561 14.7359 8.9442 14.7359 8.9442 16.1388 7.5412 16.1388 7.5412 11.0346 11.0346 11.0346 11.0346 12.4376 13.8405 12.4376 12.4376 13.8405 13.8405 12.4376 13.8405 10.1686 11.2425 11.2425 13.3925 8 16.9098 1.5 22.9098 21.4098 7.5 6 15.4098 0 11.8772 12.8841 12.8841 11.8772 10.8325 12.442 12.442 10.8325 20.4098 18.4098 5 3 11.3426 11.8426 11.8426 11.3426 10.3426 11.3426 11.3426 10.3426 9.8426 10.3426 10.3426 9.8426 9.8079 11.8494 11.8494 9.8079 10.3218 12.891 12.891 10.3218 11.3634 13.4118 13.4118 11.3634 11.6373 11.6373 11.1373 12.1373 12.1373 11.1373 10.6373 12.6373 12.6373 10.6373 11.1373 12.1373 12.1373 11.1373 19.9098 18.9098 4.5 3.5 20.4098 21.4098 18.4098 5 3 6 17.4098 21.9098 2 21.4098 6.5 16.9098 17.4098 6 1.5 2 21.9098 6.5 15.9098 0.5 9.2226 10.0326 10.0326 9.2226 9.188 11.5332 11.5332 9.188 10.0097 13.1989 13.1989 10.0097 11.6754 14.0318 14.0318 11.6754 10.0173 13.2573 13.2573 10.0173 10.8273 12.4473 12.4473 10.8273 20.0998 18.7198 4.69 3.31 22.5298 21.7198 7.12 16.2898 17.0998 6.31 0.88 1.69 23.2198 15.5998 0.19 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 27 27 28 28 29 29 30 30 31 33 35 36 37 38 39 40 41 42 49 49 50 50 51 52 53 54 55 56 57 58 61 62 63 64 65 66 67 68 69 70 71 72 73 75 76 79 23 43 24 44 25 45 26 46 47 49 48 50 47 51 48 52 61 74 62 77 63 78 64 80 24 27 28 26 29 30 31 35 32 36 33 37 34 38 32 34 39 40 41 42 43 44 45 46 51 53 52 54 55 56 57 58 59 60 59 60 65 67 68 69 66 72 71 70 73 75 76 74 79 78 77 80 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00000000000020000000000000000162C000003C78F1E2C000000058B1FE00001E00000800000C0CC19F073DDEF6081600A80336F7EC0082882D3532A009D8213E7CD88C6EF2C4BD9B9473286EC01BC8F9A7BCD9E39E40000040000200208000008000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzimidazol-1-id-2-yl)benzimidazol-1-ide;2-(4-formyloxy-2-pyridyl)pyridine-4-carboxylate;2-(4-formyloxy-2-pyridyl)pyridine-4-carboxylic acid;1,10-phenanthroline;ruthenium(1+) IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzimidazol-1-idyl)benzimidazol-1-ide;2-(4-formyloxy-2-pyridinyl)-4-pyridinecarboxylate;2-(4-formyloxy-2-pyridinyl)-4-pyridinecarboxylic acid;1,10-phenanthroline;ruthenium(1+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzimidazol-1-id-2-yl)benzimidazol-1-ide;2-(4-formyloxypyridin-2-yl)pyridine-4-carboxylate;2-(4-formyloxypyridin-2-yl)pyridine-4-carboxylic acid;1,10-phenanthroline;ruthenium(1+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzimidazol-1-id-2-yl)benzimidazol-1-ide;2-(4-formyloxypyridin-2-yl)pyridine-4-carboxylate;2-(4-formyloxypyridin-2-yl)pyridine-4-carboxylic acid;1,10-phenanthroline;ruthenium(1+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzimidazol-1-id-2-yl)benzimidazol-1-ide;2-(4-methanoyloxypyridin-2-yl)pyridine-4-carboxylate;2-(4-methanoyloxypyridin-2-yl)pyridine-4-carboxylic acid;1,10-phenanthroline;ruthenium(1+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzimidazol-1-id-2-yl)benzimidazol-1-ide;2-(4-formyloxy-2-pyridyl)isonicotinate;2-(4-formyloxy-2-pyridyl)isonicotinic acid;1,10-phenanthroline;ruthenium(1+) InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H8N4.2C12H8N2O4.2C12H8N2.2Ru/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14;2*15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h1-8H;2*1-7H,(H,16,17);2*1-8H;;/q-2;;;;;2*+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IIHKRXFZWDITBC-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1285.11115 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C62H39N12O8Ru2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1282.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)[N-]C(=N2)C3=NC4=CC=CC=C4[N-]3.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CN=C(C=C1C(=O)O)C2=NC=CC(=C2)OC=O.C1=CN=C(C=C1C(=O)[O-])C2=NC=CC(=C2)OC=O.[Ru+].[Ru+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)[N-]C(=N2)C3=NC4=CC=CC=C4[N-]3.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CN=C(C=C1C(=O)O)C2=NC=CC(=C2)OC=O.C1=CN=C(C=C1C(=O)[O-])C2=NC=CC(=C2)OC=O.[Ru+].[Ru+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 261 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1283.110062 84 0 0 0 0 0 0 0 7 -1