C102H158AlBrClLiN6O35Si — CID 158426322
lithium;alumane;[5-amino-4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;2-bromo-4-tert-butyl-5-nitrophenol;4-tert-butyl-2-(1-hydroxy-2-methylpropan-2-yl)-5-nitrophenol;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;hydride;methane;methanol;(1-methoxy-2-methylprop-1-enoxy)-trimethylsilane;methyl 2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoate;methyl carbonochloridate;oxolane;4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 158426322) has the molecular formula C102H158AlBrClLiN6O35Si and a molecular weight of 2205.76 g/mol. Its IUPAC name is lithium;alumane;[5-amino-4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;2-bromo-4-tert-butyl-5-nitrophenol;4-tert-butyl-2-(1-hydroxy-2-methylpropan-2-yl)-5-nitrophenol;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;hydride;methane;methanol;(1-methoxy-2-methylprop-1-enoxy)-trimethylsilane;methyl 2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoate;methyl carbonochloridate;oxolane;4-oxo-1H-quinoline-3-carboxylic acid.
| Compound Name | lithium;alumane;[5-amino-4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;2-bromo-4-tert-butyl-5-nitrophenol;4-tert-butyl-2-(1-hydroxy-2-methylpropan-2-yl)-5-nitrophenol;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;hydride;methane;methanol;(1-methoxy-2-methylprop-1-enoxy)-trimethylsilane;methyl 2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoate;methyl carbonochloridate;oxolane;4-oxo-1H-quinoline-3-carboxylic acid |
|---|---|
| PubChem CID | 158426322 |
| Molecular Formula | C102H158AlBrClLiN6O35Si |
| Molecular Weight | 2205.76 g/mol |
| Exact Mass | 2202.94 |
| IUPAC Name | lithium;alumane;[5-amino-4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;2-bromo-4-tert-butyl-5-nitrophenol;4-tert-butyl-2-(1-hydroxy-2-methylpropan-2-yl)-5-nitrophenol;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;hydride;methane;methanol;(1-methoxy-2-methylprop-1-enoxy)-trimethylsilane;methyl 2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoate;methyl carbonochloridate;oxolane;4-oxo-1H-quinoline-3-carboxylic acid |
| SMILES | C.C.C1CCOC1.CC(C)(C)c1cc(Br)c(O)cc1[N+](=O)[O-].CC(C)(C)c1cc(C(C)(C)CO)c(O)cc1[N+](=O)[O-].CO.COC(=O)C(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])cc1O.COC(=O)Cl.COC(=O)OCC(C)(C)c1cc(C(C)(C)C)c(N)cc1OC(=O)OC.COC(=O)OCC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])cc1OC(=O)OC.COC(O[Si](C)(C)C)=C(C)C.O=C(O)c1c[nH]c2ccccc2c1=O.[AlH3].[H-].[Li+] |
| InChI | InChI=1S/C18H25NO8.C18H27NO6.C15H21NO5.C14H21NO4.C10H12BrNO3.C10H7NO3.C8H18O2Si.C4H8O.C2H3ClO2.CH4O.2CH4.Al.Li.4H/c1-17(2,3)11-8-12(18(4,5)10-26-15(20)24-6)14(27-16(21)25-7)9-13(11)19(22)23;1-17(2,3)11-8-12(18(4,5)10-24-15(20)22-6)14(9-13(11)19)25-16(21)23-7;1-14(2,3)9-7-10(15(4,5)13(18)21-6)12(17)8-11(9)16(19)20;1-13(2,3)9-6-10(14(4,5)8-16)12(17)7-11(9)15(18)19;1-10(2,3)6-4-7(11)9(13)5-8(6)12(14)15;12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14;1-7(2)8(9-3)10-11(4,5)6;1-2-4-5-3-1;1-5-2(3)4;1-2;;;;;;;;/h8-9H,10H2,1-7H3;8-9H,10,19H2,1-7H3;7-8,17H,1-6H3;6-7,16-17H,8H2,1-5H3;4-5,13H,1-3H3;1-5H,(H,11,12)(H,13,14);1-6H3;1-4H2;1H3;2H,1H3;2*1H4;;;;;;/q;;;;;;;;;;;;;+1;;;;-1 |
| InChIKey | OTZKKHJDJNAYFQ-UHFFFAOYSA-N |
| XLogP | 19.71 |
| TPSA | 592.30 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 148 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2205.76 |
| LogP ≤ 5 | 19.71 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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