11953745 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 49 27 27 17 17 17 8 8 8 8 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 7 -1 8 -1 9 -1 10 -1 1 1 1 7 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 53 54 57 58 59 60 61 62 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 68 68 68 69 69 69 70 70 70 71 71 71 72 72 72 73 73 73 74 74 74 75 75 75 76 76 76 77 77 77 78 78 78 79 79 79 80 80 80 81 81 81 82 82 82 83 83 83 84 84 84 85 85 85 86 86 86 4 5 6 51 52 55 56 15 27 16 28 17 29 18 30 17 19 87 18 20 88 21 89 22 90 23 91 92 24 93 94 25 95 96 26 97 98 25 99 100 26 101 102 103 104 105 106 31 107 32 108 33 109 34 110 51 53 52 54 55 57 56 58 43 63 64 65 44 66 67 68 45 69 70 71 46 72 73 74 47 75 76 77 48 78 79 80 49 81 82 83 50 84 85 86 51 59 52 60 53 59 54 60 55 61 56 62 57 61 58 62 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 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 2 1 2 1 2 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 2 2 1 2 1 1 2 1 2 2 1 2 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 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 15 11 17 19 87 1 1 16 12 18 20 88 1 1 17 13 15 21 89 1 1 18 14 16 22 90 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 15.5623 6.7921 6.7921 16.4284 14.6963 15.5623 5.9261 7.6582 5.9261 7.6582 6.7921 7.7921 5.0601 7.6582 7.4349 6.7921 5.0601 6.7921 7.6582 5.9261 5.9261 5.9261 7.6582 5.0601 6.7921 5.0601 5.9261 7.6582 5.0601 7.6582 5.0601 8.5242 4.0601 8.5242 4.194 9.3902 2.6853 11.1222 3.328 9.3902 1.5223 11.1222 4.194 9.3902 3.328 10.2562 3.328 9.3902 2.462 10.2562 5.584 8.5242 4.194 9.3902 4.194 8.5242 3.328 9.3902 3.328 10.2562 2.462 10.2562 4.194 3.194 5.0601 9.3902 10.3902 8.3902 2.0425 3.0273 1.7004 11.9883 10.6222 11.6222 3.328 2.328 4.328 9.3902 10.3902 8.3902 0.5826 1.8642 1.1803 11.9883 11.6222 10.6222 7.98 6.9526 4.5231 6.7921 8.1241 7.0449 6.3246 5.5276 5.9261 5.6161 5.5276 6.3246 8.2687 7.8702 4.848 4.4495 7.1906 6.3936 4.4495 4.848 6.463 7.6582 5.3702 7.1212 4.194 9.3902 3.4558 9.3902 2.7911 10.7932 1.9251 10.7932 4.814 4.194 3.574 3.194 2.574 3.194 5.3701 5.597 4.7501 10.0102 9.3902 8.7702 10.3902 11.0102 10.3902 8.3902 7.7702 8.3902 2.5174 1.6439 1.5675 3.6099 3.2393 2.4447 1.5928 1.0898 1.8081 11.6783 12.5252 12.2983 10.0853 10.3122 11.1592 12.1592 11.9322 11.0853 2.708 3.328 3.948 2.328 1.708 2.328 4.328 4.948 4.328 8.7702 9.3902 10.0102 10.3902 11.0102 10.3902 8.3902 7.7702 8.3902 0.3706 0 0.7947 1.2816 2.0762 2.4469 1.7629 0.9682 0.5977 12.2983 12.5252 11.6783 11.0853 11.9322 12.1592 11.1592 10.3122 10.0853 6.87 10.12 3.12 7.37 7.37 5.87 10.62 10.62 2.62 2.62 9.12 7.12 10.12 5.62 9.886 7.12 11.12 6.12 10.62 7.62 11.62 5.62 11.62 7.12 12.12 6.12 8.62 8.62 8.12 4.62 9.12 9.12 8.12 4.12 11.62 11.62 9.8861 8.62 6.12 1.62 8.278 4.62 10.62 10.62 9.12 9.12 7.12 2.62 8.62 4.12 9.6803 10.12 8.62 8.62 7.62 3.12 9.12 4.62 10.12 10.12 7.62 3.12 12.62 11.62 12.12 12.62 11.62 11.62 10.6521 10.8257 9.7124 8.12 7.754 9.486 5.12 6.12 6.12 0.62 1.62 1.62 7.936 7.3383 9.2177 5.12 3.754 5.486 9.5906 7.7189 11.43 5.5 10.211 10.7112 8.095 8.095 11 12.1569 5.145 5.145 11.5123 12.2026 7.7026 7.0123 12.5949 12.5949 6.2277 5.5374 8.31 8 7.5831 4.31 8 8 9.7267 5.24 10.43 10.43 7.31 2.81 12.62 13.24 12.62 12.24 11.62 11 11.5831 12.43 12.6569 12.62 13.24 12.62 11 11.62 12.24 12.24 11.62 11 11.0506 11.1271 10.2536 10.6137 11.4083 11.0378 10.323 9.6048 9.1018 7.5831 7.81 8.6569 8.064 7.217 7.444 9.176 10.023 9.796 5.12 4.5 5.12 6.74 6.12 5.5 5.5 6.12 6.74 0.62 0 0.62 1 1.62 2.24 2.24 1.62 1 8.5186 7.7239 7.3534 7.1263 6.7557 7.5503 9.4297 9.8003 9.0056 4.5831 5.43 5.6569 3.444 3.217 4.064 5.796 6.023 5.176 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 16 17 18 31 31 32 32 33 33 34 34 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 11 12 13 14 51 53 52 54 55 57 56 58 51 59 52 60 53 59 54 60 55 61 56 62 57 61 58 62 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 801 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB8000600001000010000000000000000000000003060C1830000000000015400001E00000000000E2CC19804320682000000A002306304000200002020000088002408980866A280911280300024C01108880790C0F00FA0000200000800004000040000100040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dicobaltous;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxido-phenyl)methyleneamino]cyclohexyl]iminomethyl]phenolate;trichloroindigane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cobalt(2+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;trichloroindigane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cobalt(2+);2,4-di<I>tert</I>-butyl-6-[[(1<I>R</I>,2<I>R</I>)-2-[(3,5-di<I>tert</I>-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;trichloroindigane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cobalt(2+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;trichloroindigane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cobalt(2+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidanidyl-phenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;tris(chloranyl)indigane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dicobaltous;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxido-benzylidene)amino]cyclohexyl]iminomethyl]phenolate;trichloroindigane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C36H54N2O2.3ClH.2Co.In/c2*1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;;;;;/h2*17-22,29-30,39-40H,13-16H2,1-12H3;3*1H;;;/q;;;;;2*+2;+3/p-7/t2*29-,30-;;;;;;/m11....../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ULMCFQTYNAECAY-PXOHXBDKSA-G Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1426.482582 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C72H104Cl3Co2InN4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1428.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)[O-])C=NC2CCCCC2N=CC3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)[O-].CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)[O-])C=NC2CCCCC2N=CC3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)[O-].Cl[In](Cl)Cl.[Co+2].[Co+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)[O-])C=N[C@@H]2CCCC[C@H]2N=CC3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)[O-].CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)[O-])C=N[C@@H]2CCCC[C@H]2N=CC3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)[O-].Cl[In](Cl)Cl.[Co+2].[Co+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 142 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1426.482582 86 4 4 0 0 0 0 0 5 -1