71464724 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 76 17 17 15 15 15 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -1 3 -1 4 1 25 -1 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 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 24 25 26 27 28 29 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 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 62 63 64 65 66 8 9 10 11 31 32 33 34 35 36 12 84 13 16 14 17 15 18 12 25 29 67 19 68 20 69 21 70 22 71 23 72 24 73 26 74 27 75 28 76 26 77 27 78 28 79 80 81 82 83 30 85 37 43 38 44 39 45 40 46 41 47 42 48 49 86 50 87 51 88 52 89 53 90 54 91 55 92 56 93 57 94 58 95 59 96 60 97 61 98 62 99 63 100 64 101 65 102 66 103 61 104 62 105 63 106 64 107 65 108 66 109 110 111 112 113 114 115 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 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 3 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 12 7 11 29 67 3 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 3.135 4.001 2.269 12.2168 3.135 12.0534 10.1034 12.2168 12.2168 13.2168 11.2168 10.2771 13.0828 13.0828 13.7168 11.3507 11.3507 13.7168 13.0828 13.0828 14.7168 11.3507 11.3507 14.7168 10.7168 12.2168 12.2168 15.2168 9.511 8.745 3.135 4.001 2.269 12.0534 12.9194 11.1874 4.001 4.8671 1.403 12.9194 12.9194 10.3213 2.269 4.001 2.269 11.1874 13.7854 11.1874 4.001 5.7331 0.5369 12.9194 13.7854 9.4553 2.269 4.8671 1.403 11.1874 14.6515 10.3213 3.135 5.7331 0.5369 12.0534 14.6515 9.4553 9.6944 13.6197 13.6197 13.4068 10.8138 10.8138 13.4068 13.6197 13.6197 15.0268 10.8138 10.8138 15.0268 10.0968 12.2168 12.2168 15.8368 9.5208 8.27 4.538 4.8671 1.403 13.4563 12.3825 10.3213 1.732 3.4641 2.8059 10.6504 13.7854 11.7243 4.538 6.27 0 13.4563 13.7854 8.9184 1.732 4.8671 1.403 10.6504 15.1884 10.3213 3.135 6.27 0 12.0534 15.1884 8.9184 3.37 3.87 3.87 3.62 9.49 12.86 4.9468 2.62 4.62 3.62 3.62 3.962 2.12 5.12 2.754 2.12 5.12 4.486 1.12 6.12 2.754 1.12 6.12 4.486 2.754 0.62 6.62 3.62 3.3192 2.6764 8.49 9.99 9.99 11.86 13.36 13.36 7.99 9.49 9.49 11.36 14.36 12.86 7.99 10.99 10.99 11.36 12.86 14.36 6.99 9.99 9.99 10.36 14.86 13.36 6.99 11.49 11.49 10.36 13.36 14.86 6.49 10.99 10.99 9.86 14.36 14.36 4.1741 2.43 4.81 2.217 2.43 4.81 5.023 0.81 6.43 2.217 0.81 6.43 5.023 2.754 0 7.24 3.62 5.1589 2.2779 8.3 8.87 8.87 11.67 14.67 12.24 8.3 11.3 11.3 11.67 12.24 14.67 6.68 9.68 9.68 10.05 15.48 13.05 6.68 12.11 12.11 10.05 13.05 15.48 5.87 11.3 11.3 9.24 14.67 14.67 8 8 8 8 8 8 3 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 9 9 10 10 12 13 14 15 16 17 18 19 20 21 22 23 24 31 31 32 32 33 33 34 34 35 35 36 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 13 16 14 17 15 18 7 19 20 21 22 23 24 26 27 28 26 27 28 37 43 38 44 39 45 40 46 41 47 42 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 61 62 63 64 65 66 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 640 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C20030600000000000010000000000000000000003060C1830000000000015400001A08000800000814A09002300080000220C018204200080200002000000888000000880834228011108020002080000898070000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-hydroxy-1-methanidylidene-but-3-ynyl)-triphenyl-phosphonium;osmium(2+);triphenylphosphane;dichloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-hydroxypent-1-en-4-yn-2-yl(triphenyl)phosphonium;osmium(2+);triphenylphosphine;dichloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-hydroxypent-1-en-4-yn-2-yl(triphenyl)phosphanium;osmium(2+);triphenylphosphane;dichloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-hydroxypent-1-en-4-yn-2-yl(triphenyl)phosphanium;osmium(2+);triphenylphosphane;dichloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 osmium(2+);3-oxidanylpent-1-en-4-yn-2-yl(triphenyl)phosphanium;triphenylphosphane;dichloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-hydroxy-1-methanidylidene-but-3-ynyl)-triphenyl-phosphonium;osmium(2+);triphenylphosphine;dichloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H19OP.2C18H15P.2ClH.Os/c1-3-23(24)19(2)25(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h1-2,4-18,23-24H;2*1-15H;2*1H;/q;;;;;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ASUGHTNALPBOPD-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1128.19881 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C59H49Cl2OOsP3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1128.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [CH-]=C(C(C#C)O)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.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-].[Cl-].[Os+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [CH-]=C(C(C#C)O)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.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-].[Cl-].[Os+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1128.19881 66 1 0 1 0 0 0 0 6 -1