C97H127Br2Cl8F7MgN18O12Sn — CID 162108031
magnesium;2-(2-amino-4-chloro-5-fluorophenyl)butan-2-ol;1-(2-amino-4-chloro-5-fluorophenyl)ethanone;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-bromo-5-chloro-4-fluoroaniline;2-[4-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)methyl]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]methyl]phenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide (PubChem CID 162108031) has the molecular formula C97H127Br2Cl8F7MgN18O12Sn and a molecular weight of 2456.63 g/mol. Its IUPAC name is magnesium;2-(2-amino-4-chloro-5-fluorophenyl)butan-2-ol;1-(2-amino-4-chloro-5-fluorophenyl)ethanone;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-bromo-5-chloro-4-fluoroaniline;2-[4-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)methyl]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]methyl]phenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide.
| Compound Name | magnesium;2-(2-amino-4-chloro-5-fluorophenyl)butan-2-ol;1-(2-amino-4-chloro-5-fluorophenyl)ethanone;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-bromo-5-chloro-4-fluoroaniline;2-[4-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)methyl]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]methyl]phenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide |
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| PubChem CID | 162108031 |
| Molecular Formula | C97H127Br2Cl8F7MgN18O12Sn |
| Molecular Weight | 2456.63 g/mol |
| Exact Mass | 2450.45 |
| IUPAC Name | magnesium;2-(2-amino-4-chloro-5-fluorophenyl)butan-2-ol;1-(2-amino-4-chloro-5-fluorophenyl)ethanone;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-bromo-5-chloro-4-fluoroaniline;2-[4-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)methyl]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]methyl]phenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide |
| SMILES | C1CCOC1.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1cc(F)c(Cl)cc1N.CCC(C)(O)c1cc(F)c(Cl)cc1Cc1ncnc(Cl)n1.CCC(C)(O)c1cc(F)c(Cl)cc1Cc1ncnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1.CCC(C)(O)c1cc(F)c(Cl)cc1N.CN(C)C[C@H]1CCN1.COc1cc(F)c([N+](=O)[O-])cc1N.Clc1ncnc(Cl)n1.Nc1cc(Cl)c(F)cc1Br.[Br-].[CH2-]C.[Mg+2] |
| InChI | InChI=1S/C21H20ClF2N5O4.C14H14Cl2FN3O.C10H13ClFNO.C8H7ClFNO.C7H7FN2O3.C6H4BrClFN.C6H14N2.C4H8O.C4H7O.3C4H9.C3HCl2N3.C2H5.BrH.Mg.Sn/c1-4-21(2,30)12-7-14(23)13(22)5-11(12)6-19-25-10-26-20(28-19)27-16-9-17(29(31)32)15(24)8-18(16)33-3;1-3-14(2,21)9-6-11(17)10(15)4-8(9)5-12-18-7-19-13(16)20-12;1-3-10(2,14)6-4-8(12)7(11)5-9(6)13;1-4(12)5-2-7(10)6(9)3-8(5)11;1-13-7-2-4(8)6(10(11)12)3-5(7)9;7-3-1-5(9)4(8)2-6(3)10;1-8(2)5-6-3-4-7-6;1-2-4-5-3-1;1-3-5-4-2;3*1-3-4-2;4-2-6-1-7-3(5)8-2;1-2;;;/h5,7-10,30H,4,6H2,1-3H3,(H,25,26,27,28);4,6-7,21H,3,5H2,1-2H3;4-5,14H,3,13H2,1-2H3;2-3H,11H2,1H3;2-3H,9H2,1H3;1-2H,10H2;6-7H,3-5H2,1-2H3;1-4H2;1,4H2,2H3;3*1,3-4H2,2H3;1H;1H2,2H3;1H;;/q;;;;;;;;;;;;;-1;;+2;/p-1/t;;;;;;6-;;;;;;;;;;/m......1........../s1 |
| InChIKey | OFWPEXLAXSEGMR-SCLADSKXSA-M |
| XLogP | 22.56 |
| TPSA | 448.35 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2456.63 |
| LogP ≤ 5 | 22.56 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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