C132H158Br9N17O18 — CID 176539127
2-bromo-1-(4-bromo-2-methylphenyl)ethanone;1-(4-bromo-2-methylphenyl)ethanone;1-[2-[4-(4-bromo-2-methylphenyl)-1-methylimidazol-2-yl]pyrrolidin-1-yl]ethanone;2-O-[2-(4-bromo-2-methylphenyl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate;2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;2-[4-(4-bromophenyl)-1-methylimidazol-2-yl]pyrrolidine-1-carbaldehyde;tert-butyl 2-[5-(4-bromo-2-methylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(4-bromo-2-methylphenyl)-1-methylimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;carbon dioxide (PubChem CID 176539127) has the molecular formula C132H158Br9N17O18 and a molecular weight of 2989.95 g/mol. Its IUPAC name is 2-bromo-1-(4-bromo-2-methylphenyl)ethanone;1-(4-bromo-2-methylphenyl)ethanone;1-[2-[4-(4-bromo-2-methylphenyl)-1-methylimidazol-2-yl]pyrrolidin-1-yl]ethanone;2-O-[2-(4-bromo-2-methylphenyl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate;2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;2-[4-(4-bromophenyl)-1-methylimidazol-2-yl]pyrrolidine-1-carbaldehyde;tert-butyl 2-[5-(4-bromo-2-methylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(4-bromo-2-methylphenyl)-1-methylimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;carbon dioxide.
| Compound Name | 2-bromo-1-(4-bromo-2-methylphenyl)ethanone;1-(4-bromo-2-methylphenyl)ethanone;1-[2-[4-(4-bromo-2-methylphenyl)-1-methylimidazol-2-yl]pyrrolidin-1-yl]ethanone;2-O-[2-(4-bromo-2-methylphenyl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate;2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;2-[4-(4-bromophenyl)-1-methylimidazol-2-yl]pyrrolidine-1-carbaldehyde;tert-butyl 2-[5-(4-bromo-2-methylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(4-bromo-2-methylphenyl)-1-methylimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;carbon dioxide |
|---|---|
| PubChem CID | 176539127 |
| Molecular Formula | C132H158Br9N17O18 |
| Molecular Weight | 2989.95 g/mol |
| Exact Mass | 2979.46 |
| IUPAC Name | 2-bromo-1-(4-bromo-2-methylphenyl)ethanone;1-(4-bromo-2-methylphenyl)ethanone;1-[2-[4-(4-bromo-2-methylphenyl)-1-methylimidazol-2-yl]pyrrolidin-1-yl]ethanone;2-O-[2-(4-bromo-2-methylphenyl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate;2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;2-[4-(4-bromophenyl)-1-methylimidazol-2-yl]pyrrolidine-1-carbaldehyde;tert-butyl 2-[5-(4-bromo-2-methylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(4-bromo-2-methylphenyl)-1-methylimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;carbon dioxide |
| SMILES | CC(=O)N1CCCC1c1nc(-c2ccc(Br)cc2C)cn1C.CC(=O)c1ccc(Br)cc1C.CC(C)(C)OC(=O)N1CCCC1.Cc1cc(Br)ccc1-c1cn(C)c(C2CCCN2C(=O)OC(C)(C)C)n1.Cc1cc(Br)ccc1-c1cnc(C2CCCN2C(=O)OC(C)(C)C)[nH]1.Cc1cc(Br)ccc1C(=O)CBr.Cc1cc(Br)ccc1C(=O)COC(=O)C1CCCN1C(=O)OC(C)(C)C.Cn1cc(-c2ccc(Br)cc2)nc1C1CCCN1C=O.O=C=O.O=CN1CCCC1c1ncc(-c2ccc(Br)cc2)[nH]1 |
| InChI | InChI=1S/C20H26BrN3O2.C19H24BrN3O2.C19H24BrNO5.C17H20BrN3O.C15H16BrN3O.C14H14BrN3O.C9H8Br2O.C9H9BrO.C9H17NO2.CO2/c1-13-11-14(21)8-9-15(13)16-12-23(5)18(22-16)17-7-6-10-24(17)19(25)26-20(2,3)4;1-12-10-13(20)7-8-14(12)15-11-21-17(22-15)16-6-5-9-23(16)18(24)25-19(2,3)4;1-12-10-13(20)7-8-14(12)16(22)11-25-17(23)15-6-5-9-21(15)18(24)26-19(2,3)4;1-11-9-13(18)6-7-14(11)15-10-20(3)17(19-15)16-5-4-8-21(16)12(2)22;1-18-9-13(11-4-6-12(16)7-5-11)17-15(18)14-3-2-8-19(14)10-20;15-11-5-3-10(4-6-11)12-8-16-14(17-12)13-2-1-7-18(13)9-19;1-6-4-7(11)2-3-8(6)9(12)5-10;1-6-5-8(10)3-4-9(6)7(2)11;1-9(2,3)12-8(11)10-6-4-5-7-10;2-1-3/h8-9,11-12,17H,6-7,10H2,1-5H3;7-8,10-11,16H,5-6,9H2,1-4H3,(H,21,22);7-8,10,15H,5-6,9,11H2,1-4H3;6-7,9-10,16H,4-5,8H2,1-3H3;4-7,9-10,14H,2-3,8H2,1H3;3-6,8-9,13H,1-2,7H2,(H,16,17);2-4H,5H2,1H3;3-5H,1-2H3;4-7H2,1-3H3; |
| InChIKey | AIQAAMFJWQYEMJ-UHFFFAOYSA-N |
| XLogP | 32.18 |
| TPSA | 401.56 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 176 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2989.95 |
| LogP ≤ 5 | 32.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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