60144081 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 39 8 8 8 8 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 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 3 3 -1 4 -1 5 -1 2 2 3 4 5 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 24 24 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 43 44 45 45 45 45 46 46 46 47 47 48 48 49 50 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 71 72 73 73 74 74 75 75 76 76 77 77 78 78 79 80 81 47 48 49 50 51 21 49 22 50 23 51 15 30 31 82 16 32 33 83 17 34 35 84 18 36 37 85 19 38 39 86 20 40 41 87 21 24 22 25 23 26 21 27 22 28 23 29 42 88 43 89 44 90 42 91 43 92 44 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 46 47 133 134 48 135 136 137 138 139 140 52 53 54 55 61 56 62 57 63 58 64 59 65 60 66 67 73 68 74 69 75 70 141 71 142 72 143 76 144 77 145 78 146 70 147 71 148 72 149 150 151 152 79 153 80 154 81 155 79 156 80 157 81 158 159 160 161 1 1 1 1 1 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 2 1 2 1 2 1 1 2 1 2 1 2 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 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 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 5.2303 5.3178 5.8731 4.2455 5.5724 7.5007 4.5463 5.873 8.8907 5.8319 4.141 7.5007 2.2346 7.739 9.2327 4.8471 5.0071 8.3667 3.2194 6.739 8.3667 4.2043 5.8731 10.0988 4.5051 5.0071 9.2327 2.8774 6.739 9.8304 7.9059 6.4746 6.1739 4.6411 3.275 7.5007 6.6347 1.5918 1.8926 8.2391 8.2391 10.0988 3.5202 5.8731 5.8178 4.8178 6.1269 4.5088 6.858 3.9035 5.2303 7.1999 2.9187 4.2455 8.0659 2.2759 3.9035 8.0659 1.2911 2.9187 6.3339 2.5766 3.6027 8.9599 2.6472 4.5852 7.1999 0.949 2.2759 6.3339 1.5918 2.6179 8.9599 0.6093 2.5474 9.866 1.9838 4.2365 9.866 0.958 3.2107 8.8367 6.4425 3.7026 8.0376 2.4467 7.4291 10.6357 4.9036 4.4701 9.2327 2.2669 7.276 10.0425 10.413 9.6184 8.0136 7.2953 7.7982 5.9996 6.8731 6.9496 6.7566 6.386 5.5913 4.1042 4.9512 5.178 3.585 2.7381 2.965 6.8807 7.5007 8.1207 6.9447 6.0978 6.3247 1.1169 1.1932 2.0667 2.4752 1.6806 1.31 8.776 8.5491 7.7021 7.7022 8.5492 8.776 10.6357 3.3082 5.8731 6.4243 5.753 4.8827 4.2114 6.4369 6.6933 3.9424 4.1988 5.797 2.9752 3.8148 8.9527 3.259 5.1945 7.1999 0.3385 1.6653 5.797 1.3798 2.2194 8.9527 0 1.9356 10.4017 2.1981 4.6369 10.4017 0.5577 2.9964 5.2812 13.5611 4.515 5.1075 6.2209 3.9227 3.4017 7.9266 4.8624 1.8696 8.9265 1.9227 2.462 9.4267 3.9227 1.696 9.4265 2.4227 2.2884 9.4266 3.4227 2.462 8.9265 3.4227 0.7563 10.4265 1.9227 1.3487 10.4266 5.2044 5.036 1.1036 2.8093 8.0606 9.4265 0.9227 2.4226 1.6961 3.4017 10.2928 8.5607 2.4227 0.5826 10.9265 15.0999 15.0999 14.1488 14.1488 4.6887 4.1678 7.1605 5.6284 3.9941 7.3342 6.1284 4.7602 8.2738 7.1284 4.5866 8.4475 6.1284 3.0544 6.5682 5.5938 5.7334 9.0614 7.6284 3.6468 7.6814 7.1284 2.8808 6.7418 7.6631 5.3741 9.4207 6.1076 6.5365 10.0429 7.1492 6.3556 10.2238 5.48 1.9772 8.4881 1.6127 1.8794 8.8897 3.7327 0.2813 10.7365 1.3027 1.241 10.7365 4.6218 5.4164 5.787 5.6466 5.1437 4.4254 0.7051 0.6286 1.5021 2.5972 3.3919 3.0214 7.7505 7.5237 8.3706 9.9635 9.7365 8.8896 0.9227 0.3027 0.9227 2.9596 2.7326 1.8857 2.0946 1.2212 1.2975 3.6138 3.9843 3.1897 9.9828 10.8297 10.6028 8.2506 8.0238 8.8707 2.1127 0 11.5465 15.2288 15.7165 15.7165 15.2288 13.6119 14.401 14.401 13.6119 5.8184 2.5795 5.9856 4.9738 5.834 8.9466 8.2484 3.5392 7.7891 7.4384 2.2982 6.2669 8.283 5.2594 9.5213 5.7955 7.1183 10.5163 7.4613 6.829 10.8056 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 15 15 16 16 17 17 18 18 19 19 20 20 24 25 26 27 28 29 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 62 63 64 65 66 67 68 69 73 74 75 76 77 78 21 24 22 25 23 26 21 27 22 28 23 29 42 43 44 42 43 44 55 61 56 62 57 63 58 64 59 65 60 66 67 73 68 74 69 75 70 71 72 76 77 78 70 71 72 79 80 81 79 80 81 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 462 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000002000000000000000001200000003060C1830000000000C15400001E00000000000D08A1980232C0C2000400A00224624400820000200000088800204C980826A280919182300064C00108C80790C0E00E80000200001200000000040000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-diisopropylphenyl)naphthalene-1-carboximidate;tetrahydrofuran;yttrium(3+) IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,6-di(propan-2-yl)phenyl]-1-naphthalenecarboximidate;oxolane;yttrium(3+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2,6-di(propan-2-yl)phenyl]naphthalene-1-carboximidate;oxolane;yttrium(3+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,6-di(propan-2-yl)phenyl]naphthalene-1-carboximidate;oxolane;yttrium(3+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,6-di(propan-2-yl)phenyl]naphthalene-1-carboximidate;oxolane;yttrium(3+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-diisopropylphenyl)naphthalene-1-carboximidate;tetrahydrofuran;yttrium(3+) InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/3C23H25NO.C4H8O.Y/c3*1-15(2)18-12-8-13-19(16(3)4)22(18)24-23(25)21-14-7-10-17-9-5-6-11-20(17)21;1-2-4-5-3-1;/h3*5-16H,1-4H3,(H,24,25);1-4H2;/q;;;;+3/p-3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YLAOJZBVWMYRLA-UHFFFAOYSA-K Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1151.520721 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C73H80N3O4Y Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1152.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=C(C(=CC=C1)C(C)C)N=C(C2=CC=CC3=CC=CC=C32)[O-].CC(C)C1=C(C(=CC=C1)C(C)C)N=C(C2=CC=CC3=CC=CC=C32)[O-].CC(C)C1=C(C(=CC=C1)C(C)C)N=C(C2=CC=CC3=CC=CC=C32)[O-].C1CCOC1.[Y+3] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=C(C(=CC=C1)C(C)C)N=C(C2=CC=CC3=CC=CC=C32)[O-].CC(C)C1=C(C(=CC=C1)C(C)C)N=C(C2=CC=CC3=CC=CC=C32)[O-].CC(C)C1=C(C(=CC=C1)C(C)C)N=C(C2=CC=CC3=CC=CC=C32)[O-].C1CCOC1.[Y+3] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1151.520721 81 0 0 0 0 0 0 0 5 -1