C184H170Br5Cu5N32O2P5S11 — CID 160643491
pentacopper;N'-[[2-(4-aminophenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N'-[[2-(4-ethoxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N'-[[2-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;N-methyl-N'-[[1-(4-methylsulfanylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;pentabromide (PubChem CID 160643491) has the molecular formula C184H170Br5Cu5N32O2P5S11 and a molecular weight of 4086.46 g/mol. Its IUPAC name is pentacopper;N'-[[2-(4-aminophenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N'-[[2-(4-ethoxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N'-[[2-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;N-methyl-N'-[[1-(4-methylsulfanylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;pentabromide.
| Compound Name | pentacopper;N'-[[2-(4-aminophenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N'-[[2-(4-ethoxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N'-[[2-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;N-methyl-N'-[[1-(4-methylsulfanylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;pentabromide |
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| PubChem CID | 160643491 |
| Molecular Formula | C184H170Br5Cu5N32O2P5S11 |
| Molecular Weight | 4086.46 g/mol |
| Exact Mass | 4075.22 |
| IUPAC Name | pentacopper;N'-[[2-(4-aminophenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N'-[[2-(4-ethoxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N'-[[2-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;N-methyl-N'-[[1-(4-methylsulfanylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;pentabromide |
| SMILES | CCOc1ccc(C(=NN=C([S-])NC)C(=NN=C([S-])NC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1.CNC([S-])=NN=C(C(=NN=C([S-])NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(N)cc1.CNC([S-])=NN=C(C(=NN=C([S-])NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(NC)cc1.CNC([S-])=NN=C(C(=NN=C([S-])NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(O)cc1.CNC([S-])=NN=C(C(=NN=C([S-])NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(SC)cc1.[Br-].[Br-].[Br-].[Br-].[Br-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2] |
| InChI | InChI=1S/C38H37N6OPS2.C37H36N7PS2.C37H35N6PS3.C36H34N7PS2.C36H33N6OPS2.5BrH.5Cu/c1-3-45-31-26-24-30(25-27-31)36(41-43-37(47)39-2)35(29-16-8-4-9-17-29)42-44-38(48)40-28-46(32-18-10-5-11-19-32,33-20-12-6-13-21-33)34-22-14-7-15-23-34;1-38-30-25-23-29(24-26-30)35(41-43-36(46)39-2)34(28-15-7-3-8-16-28)42-44-37(47)40-27-45(31-17-9-4-10-18-31,32-19-11-5-12-20-32)33-21-13-6-14-22-33;1-38-36(45)42-40-35(29-23-25-33(47-2)26-24-29)34(28-15-7-3-8-16-28)41-43-37(46)39-27-44(30-17-9-4-10-18-30,31-19-11-5-12-20-31)32-21-13-6-14-22-32;1-38-35(45)42-40-34(28-22-24-29(37)25-23-28)33(27-14-6-2-7-15-27)41-43-36(46)39-26-44(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32;1-37-35(45)41-39-34(28-22-24-29(43)25-23-28)33(27-14-6-2-7-15-27)40-42-36(46)38-26-44(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32;;;;;;;;;;/h4-27H,3,28H2,1-2H3,(H3-,39,40,41,42,43,44,47,48);3-26H,27H2,1-2H3,(H4-,38,39,40,41,42,43,44,46,47);3-26H,27H2,1-2H3,(H3-,38,39,40,41,42,43,45,46);2-25H,26H2,1H3,(H5-,37,38,39,40,41,42,43,45,46);2-25H,26H2,1H3,(H4-,37,38,39,40,41,42,43,45,46);5*1H;;;;;/q;;;;;;;;;;5*+2/p-10 |
| InChIKey | RJMHIKDLQHESCC-UHFFFAOYSA-D |
| XLogP | 12.26 |
| TPSA | 435.01 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 244 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4086.46 |
| LogP ≤ 5 | 12.26 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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