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31 36 31 37 86 87 34 88 35 89 36 37 39 42 43 41 44 45 46 92 47 93 48 94 49 95 47 96 97 49 98 99 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 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 6.2619 9.2619 5.2619 11.2619 4.6783 4.6783 10.8568 12.2506 8.2619 11.2619 8.7619 11.7619 8.2619 12.7619 7.7619 10.7619 7.3958 9.1279 12.1279 10.3959 7.7619 9.1279 7.3958 13.7619 12.7619 12.7619 8.2619 9.7619 7.7619 9.2619 8.2619 6.7619 11.2619 6.2619 10.7619 6.7619 9.7619 3.732 3.732 11.5938 12.4598 2.866 2.866 11.5938 13.3258 2 2 12.4598 13.3258 9.2368 9.2368 11.8695 11.1793 7.7058 6.8589 7.0858 8.8179 9.6648 9.4379 11.8179 12.6648 12.4379 10.7059 9.8589 10.0859 8.2988 7.4519 7.2249 9.4379 9.6648 8.8179 7.0858 6.8589 7.7058 13.7619 14.3819 13.7619 13.3819 12.7619 12.1419 12.1419 12.7619 13.3819 8.8819 9.4519 7.6793 8.3695 6.4519 11.8819 6.5719 8.6419 2.866 2.866 11.0568 13.8628 1.4631 1.4631 12.4598 13.8628 -0.6276 -2.3597 1.1044 -2.3597 1.9092 0.2997 -3.2675 -2.4627 2.8365 1.1044 3.7025 1.9704 4.5685 1.9704 1.9704 0.2384 3.3365 2.3365 0.6044 1.6044 5.4346 5.0685 4.0685 1.9704 2.9704 0.9704 1.1044 0.2384 0.2384 -0.6276 -0.6276 1.9704 -0.6276 1.1044 -1.4936 0.2384 -1.4936 1.6044 0.6044 -3.9346 -3.4346 2.1044 0.1044 -4.9346 -3.9346 1.6044 0.6044 -5.4346 -4.9346 3.304 4.101 2.581 2.1825 3.8734 3.6465 2.7995 1.7995 2.0265 2.8734 0.0675 0.2944 1.1414 2.1414 1.9144 1.0675 5.7446 5.9715 5.1246 4.5316 5.3785 5.6055 4.6055 3.7585 3.5316 1.3504 1.9704 2.5904 2.9704 3.5904 2.9704 0.9704 0.3504 0.9704 1.1044 0.7753 -0.8397 -1.2382 2.5074 -0.6276 -1.1646 -2.3597 2.7244 -0.5156 -5.2446 -3.6246 1.9144 0.2944 -6.0546 -5.2446 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 3 3 4 4 5 6 7 8 15 15 16 16 27 28 29 30 32 33 34 35 38 38 39 40 40 41 42 43 44 45 46 48 5 6 7 8 38 39 40 41 27 32 28 33 29 30 36 37 34 35 36 37 39 42 43 41 44 45 46 47 48 49 47 49 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 989 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB000000000000000000000000000000162C000003060C180000000005801FE00001E00080800000E0C819E0032C6B0000200A20324624000920404203200189820357C980A66A292919380700064C81108D80790E0F40FA0000240000810204000048000102040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1,1,3,3-tetramethylbutyl)phenyl]methyl]-4-(1,1,3,3-tetramethylbutyl)phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-benzotriazolyl)-6-[[3-(2-benzotriazolyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-oxidanyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzotriazol-2-yl)-6-[3-(benzotriazol-2-yl)-2-hydroxy-5-(1,1,3,3-tetramethylbutyl)benzyl]-4-(1,1,3,3-tetramethylbutyl)phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FQUNFJULCYSSOP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 12.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 658.39952486 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C41H50N6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 658.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CC4=C(C(=CC(=C4)C(C)(C)CC(C)(C)C)N5N=C6C=CC=CC6=N5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CC4=C(C(=CC(=C4)C(C)(C)CC(C)(C)C)N5N=C6C=CC=CC6=N5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 102 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 658.39952486 49 0 0 0 0 0 0 0 1 -1