C86H86Br10Cl21CuFN19NaO29S2Sn — CID 172947103
sodium;acetic acid;2-amino-4-bromo-3-chlorobenzoic acid;2-amino-4-bromo-3,5-dichlorobenzoic acid;azane;3-bromo-2-chloroaniline;6-bromo-7-chloro-1H-indole-2,3-dione;1-bromo-2-chloro-3-nitrobenzene;(2E)-N-(3-bromo-2-chlorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-dichloro-3H-quinazolin-4-one;1-bromo-2-fluoro-3-nitrobenzene;2-bromo-6-nitroaniline;7-bromo-4,6,8-trichloroquinazoline;tert-butyl nitrite;dichlorocopper;dichlorotin;hydrogen peroxide;methane;methanimidamide;piperidine;sulfuric acid;thionyl dichloride;2,2,2-trichloroethane-1,1-diol;hydroxide (PubChem CID 172947103) has the molecular formula C86H86Br10Cl21CuFN19NaO29S2Sn and a molecular weight of 3681.67 g/mol. Its IUPAC name is sodium;acetic acid;2-amino-4-bromo-3-chlorobenzoic acid;2-amino-4-bromo-3,5-dichlorobenzoic acid;azane;3-bromo-2-chloroaniline;6-bromo-7-chloro-1H-indole-2,3-dione;1-bromo-2-chloro-3-nitrobenzene;(2E)-N-(3-bromo-2-chlorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-dichloro-3H-quinazolin-4-one;1-bromo-2-fluoro-3-nitrobenzene;2-bromo-6-nitroaniline;7-bromo-4,6,8-trichloroquinazoline;tert-butyl nitrite;dichlorocopper;dichlorotin;hydrogen peroxide;methane;methanimidamide;piperidine;sulfuric acid;thionyl dichloride;2,2,2-trichloroethane-1,1-diol;hydroxide.
| Compound Name | sodium;acetic acid;2-amino-4-bromo-3-chlorobenzoic acid;2-amino-4-bromo-3,5-dichlorobenzoic acid;azane;3-bromo-2-chloroaniline;6-bromo-7-chloro-1H-indole-2,3-dione;1-bromo-2-chloro-3-nitrobenzene;(2E)-N-(3-bromo-2-chlorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-dichloro-3H-quinazolin-4-one;1-bromo-2-fluoro-3-nitrobenzene;2-bromo-6-nitroaniline;7-bromo-4,6,8-trichloroquinazoline;tert-butyl nitrite;dichlorocopper;dichlorotin;hydrogen peroxide;methane;methanimidamide;piperidine;sulfuric acid;thionyl dichloride;2,2,2-trichloroethane-1,1-diol;hydroxide |
|---|---|
| PubChem CID | 172947103 |
| Molecular Formula | C86H86Br10Cl21CuFN19NaO29S2Sn |
| Molecular Weight | 3681.67 g/mol |
| Exact Mass | 3660.88 |
| IUPAC Name | sodium;acetic acid;2-amino-4-bromo-3-chlorobenzoic acid;2-amino-4-bromo-3,5-dichlorobenzoic acid;azane;3-bromo-2-chloroaniline;6-bromo-7-chloro-1H-indole-2,3-dione;1-bromo-2-chloro-3-nitrobenzene;(2E)-N-(3-bromo-2-chlorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-dichloro-3H-quinazolin-4-one;1-bromo-2-fluoro-3-nitrobenzene;2-bromo-6-nitroaniline;7-bromo-4,6,8-trichloroquinazoline;tert-butyl nitrite;dichlorocopper;dichlorotin;hydrogen peroxide;methane;methanimidamide;piperidine;sulfuric acid;thionyl dichloride;2,2,2-trichloroethane-1,1-diol;hydroxide |
| SMILES | C.C.C1CCNCC1.CC(=O)O.CC(C)(C)ON=O.Cl[Cu]Cl.Cl[Sn]Cl.Clc1cc2c(Cl)ncnc2c(Cl)c1Br.N.Nc1c(Br)cccc1[N+](=O)[O-].Nc1c(C(=O)O)cc(Cl)c(Br)c1Cl.Nc1c(C(=O)O)ccc(Br)c1Cl.Nc1cccc(Br)c1Cl.O=C(/C=N/O)Nc1cccc(Br)c1Cl.O=C1Nc2c(ccc(Br)c2Cl)C1=O.O=S(=O)(O)O.O=S(Cl)Cl.O=[N+]([O-])c1cccc(Br)c1Cl.O=[N+]([O-])c1cccc(Br)c1F.O=c1[nH]cnc2c(Cl)c(Br)c(Cl)cc12.OC(O)C(Cl)(Cl)Cl.OO.[H]/N=C/N.[Na+].[OH-] |
| InChI | InChI=1S/C8H2BrCl3N2.C8H3BrCl2N2O.C8H6BrClN2O2.C8H3BrClNO2.C7H4BrCl2NO2.C7H5BrClNO2.C6H3BrClNO2.C6H5BrClN.C6H3BrFNO2.C6H5BrN2O2.C5H11N.C4H9NO2.C2H3Cl3O2.C2H4O2.CH4N2.2CH4.Cl2OS.4ClH.Cu.H3N.Na.H2O4S.H2O2.H2O.Sn/c9-5-4(10)1-3-7(6(5)11)13-2-14-8(3)12;9-5-4(10)1-3-7(6(5)11)12-2-13-8(3)14;9-5-2-1-3-6(8(5)10)12-7(13)4-11-14;9-4-2-1-3-6(5(4)10)11-8(13)7(3)12;8-4-3(9)1-2(7(12)13)6(11)5(4)10;8-4-2-1-3(7(11)12)6(10)5(4)9;7-4-2-1-3-5(6(4)8)9(10)11;7-4-2-1-3-5(9)6(4)8;2*7-4-2-1-3-5(6(4)8)9(10)11;1-2-4-6-5-3-1;1-4(2,3)7-5-6;3-2(4,5)1(6)7;1-2(3)4;2-1-3;;;1-4(2)3;;;;;;;;1-5(2,3)4;1-2;;/h1-2H;1-2H,(H,12,13,14);1-4,14H,(H,12,13);1-2H,(H,11,12,13);1H,11H2,(H,12,13);1-2H,10H2,(H,11,12);1-3H;1-3H,9H2;1-3H;1-3H,8H2;6H,1-5H2;1-3H3;1,6-7H;1H3,(H,3,4);1H,(H3,2,3);2*1H4;;4*1H;;1H3;;(H2,1,2,3,4);1-2H;1H2;/q;;;;;;;;;;;;;;;;;;;;;;+2;;+1;;;;+2/p-5/b;;11-4+;;;;;;;;;;;;;;;;;;;;;;;;;; |
| InChIKey | XZIGIRBXPFVXJN-OGJMIKQASA-I |
| XLogP | 31.23 |
| TPSA | 862.94 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 171 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3681.67 |
| LogP ≤ 5 | 31.23 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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