71464727 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 76 17 16 15 15 15 9 9 9 9 8 8 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 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 -1 4 1 33 -1 34 -1 38 -1 76 -1 3 4 4 4 4 5 5 5 6 6 6 7 8 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 32 33 34 35 35 36 36 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 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 70 71 72 73 74 75 75 75 38 13 14 15 16 39 40 41 42 43 44 76 76 76 76 37 75 37 17 20 18 21 19 22 23 33 24 77 25 78 26 79 27 80 28 81 29 82 34 83 30 84 31 85 32 86 30 87 31 88 32 89 90 91 92 93 35 36 94 37 38 45 51 46 52 47 53 48 54 49 55 50 56 57 95 58 96 59 97 60 98 61 99 62 100 63 101 64 102 65 103 66 104 67 105 68 106 69 107 70 108 71 109 72 110 73 111 74 112 69 113 70 114 71 115 72 116 73 117 74 118 119 120 121 122 123 124 125 126 127 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 2 1 1 1 1 1 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 1 1 2 1 2 1 2 1 2 1 2 1 2 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 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 35 34 94 36 38 37 2 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 13.1866 13.0129 11.8597 15.8142 3.135 13.8851 14.7511 13.019 13.3851 14.3851 9.9314 10.2321 15.8142 15.9878 16.8142 14.8142 16.6802 15.2218 17.3142 14.9481 16.9275 17.3142 14.4722 16.6802 15.3954 18.3142 14.9481 17.1012 18.3142 15.8142 16.3351 18.8142 14.1714 13.4873 13.1453 11.559 10.5742 12.2018 3.135 4.001 2.269 13.8851 14.7511 13.019 2.269 4.8671 2.269 13.019 15.6171 13.019 4.001 4.001 1.403 14.7511 14.7511 12.153 2.269 5.7331 1.403 13.019 16.4832 12.153 4.001 4.8671 0.5369 14.7511 15.6171 11.287 3.135 5.7331 0.5369 13.8851 16.4832 11.287 8.9466 13.8851 17.2171 14.6392 17.0042 14.4112 17.4025 17.0042 14.8707 17.2171 14.9205 18.6242 14.4112 17.6838 18.6242 15.8142 16.4428 19.4342 14.3834 12.5347 1.732 4.8671 2.8059 12.4821 15.6171 13.556 4.538 3.4641 1.403 15.288 14.2142 12.153 1.732 6.27 1.403 12.4821 17.0201 12.153 4.538 4.8671 0 15.288 15.6171 10.7501 3.135 6.27 0 13.8851 17.0201 10.7501 8.8389 8.336 9.0542 4.2124 5.1972 3.0992 3.62 10.1445 12.871 18.923 17.923 19.289 17.5569 5.3972 3.6914 2.62 4.6048 3.62 3.62 2.12 5.2476 4.486 2.12 4.9468 2.754 2.6803 1.12 6.2324 4.486 1.12 5.9316 2.754 0.62 6.5744 3.62 4.386 2.5067 1.567 4.8048 4.6311 4.0388 9.1445 10.6445 10.6445 11.871 13.371 13.371 8.6445 10.1445 11.6445 11.371 12.871 14.371 8.6445 11.6445 10.1445 11.371 14.371 12.871 7.6445 10.6445 12.1445 10.371 13.371 14.871 7.6445 12.1445 10.6445 10.371 14.871 13.371 7.1445 11.6445 11.6445 9.871 14.371 14.371 5.2235 18.423 2.43 5.0355 5.023 2.43 4.5483 2.217 2.2053 0.81 6.6309 5.023 0.81 6.1437 2.217 0 7.185 3.62 4.9686 1.4593 8.9545 9.5245 11.9545 11.681 12.251 14.681 8.9545 11.9545 9.5245 11.681 14.681 12.251 7.3345 10.3345 12.7645 10.061 13.061 15.491 7.3345 12.7645 10.3345 10.061 15.491 13.061 6.5245 11.9545 11.9545 9.251 14.681 14.681 5.8341 5.1159 4.613 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 13 13 14 14 15 15 17 18 19 20 21 22 24 25 26 27 28 29 39 39 40 40 41 41 42 42 43 43 44 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 17 20 18 21 19 22 24 25 26 27 28 29 30 31 32 30 31 32 45 51 46 52 47 53 48 54 49 55 50 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 69 70 71 72 73 74 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 853 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F27C31C34400000000000010000000000000000000003060C1830000000000015400041A0C000000000C0080D0023208800004208C0220D208000200002000000888010000C808242280311080300020800008A9870000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4Z)-1-methanidylidene-6-methoxy-6-oxo-5-(thioxomethyl)hexa-2,4-dienyl]-triphenyl-phosphonium;osmium(4+);triphenylphosphane;chloride;tetrafluoroborate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(5Z)-7-methoxy-7-oxo-6-(sulfanylidenemethyl)hepta-1,3,5-trien-2-yl]-triphenylphosphonium;osmium(4+);triphenylphosphine;chloride;tetrafluoroborate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(5<I>Z</I>)-7-methoxy-7-oxo-6-(sulfanylidenemethyl)hepta-1,3,5-trien-2-yl]-triphenylphosphanium;osmium(4+);triphenylphosphane;chloride;tetrafluoroborate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(5Z)-7-methoxy-7-oxo-6-(sulfanylidenemethyl)hepta-1,3,5-trien-2-yl]-triphenylphosphanium;osmium(4+);triphenylphosphane;chloride;tetrafluoroborate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(5Z)-7-methoxy-7-oxidanylidene-6-(sulfanylidenemethyl)hepta-1,3,5-trien-2-yl]-triphenyl-phosphanium;osmium(4+);triphenylphosphane;chloride;tetrafluoroborate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4Z)-6-keto-1-methanidylidene-6-methoxy-5-(thioxomethyl)hexa-2,4-dienyl]-triphenyl-phosphonium;osmium(4+);triphenylphosphine;chloride;tetrafluoroborate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H21O2PS.2C18H15P.BF4.ClH.Os/c1-22(13-12-14-23(21-31)27(28)29-2)30(24-15-6-3-7-16-24,25-17-8-4-9-18-25)26-19-10-5-11-20-26;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)5;;/h1,3-11,13-20H,2H3;2*1-15H;;1H;/q-2;;;-1;;+4/p-1/b23-14+;;;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WWHRYPVJLKBLTR-NKSGRRHRSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1278.21551 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C63H51BClF4O2OsP3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1277.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B-](F)(F)(F)F.COC(=O)C(=C[C-]=CC(=[CH-])[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)[C-]=S.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Os+4] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B-](F)(F)(F)F.COC(=O)/C(=C/[C-]=CC(=[CH-])[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)/[C-]=S.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Os+4] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1278.21551 76 0 0 0 1 1 0 0 6 -1