C172H268N12O12S4 — CID 159504139
N-(2-aminophenyl)-2-methylpropanamide;N-(2-hydroxyphenyl)-2-methylpropanamide;dodecakis(2-methylpropane);2-methyl-N-(2-sulfanylphenyl)propanamide;2-propan-2-yl-1H-benzimidazole;bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole);2-(propan-2-ylcarbamoyl)benzoic acid;2-propan-2-yl-2,3-dihydro-1-benzofuran;2-propan-2-yl-2,3-dihydro-1-benzothiophene;2-propan-2-ylisoindole-1,3-dione (PubChem CID 159504139) has the molecular formula C172H268N12O12S4 and a molecular weight of 2824.38 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-methylpropanamide;N-(2-hydroxyphenyl)-2-methylpropanamide;dodecakis(2-methylpropane);2-methyl-N-(2-sulfanylphenyl)propanamide;2-propan-2-yl-1H-benzimidazole;bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole);2-(propan-2-ylcarbamoyl)benzoic acid;2-propan-2-yl-2,3-dihydro-1-benzofuran;2-propan-2-yl-2,3-dihydro-1-benzothiophene;2-propan-2-ylisoindole-1,3-dione.
| Compound Name | N-(2-aminophenyl)-2-methylpropanamide;N-(2-hydroxyphenyl)-2-methylpropanamide;dodecakis(2-methylpropane);2-methyl-N-(2-sulfanylphenyl)propanamide;2-propan-2-yl-1H-benzimidazole;bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole);2-(propan-2-ylcarbamoyl)benzoic acid;2-propan-2-yl-2,3-dihydro-1-benzofuran;2-propan-2-yl-2,3-dihydro-1-benzothiophene;2-propan-2-ylisoindole-1,3-dione |
|---|---|
| PubChem CID | 159504139 |
| Molecular Formula | C172H268N12O12S4 |
| Molecular Weight | 2824.38 g/mol |
| Exact Mass | 2821.96 |
| IUPAC Name | N-(2-aminophenyl)-2-methylpropanamide;N-(2-hydroxyphenyl)-2-methylpropanamide;dodecakis(2-methylpropane);2-methyl-N-(2-sulfanylphenyl)propanamide;2-propan-2-yl-1H-benzimidazole;bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole);2-(propan-2-ylcarbamoyl)benzoic acid;2-propan-2-yl-2,3-dihydro-1-benzofuran;2-propan-2-yl-2,3-dihydro-1-benzothiophene;2-propan-2-ylisoindole-1,3-dione |
| SMILES | CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C(=O)Nc1ccccc1N.CC(C)C(=O)Nc1ccccc1O.CC(C)C(=O)Nc1ccccc1S.CC(C)C1Cc2ccccc2O1.CC(C)C1Cc2ccccc2S1.CC(C)N1C(=O)c2ccccc2C1=O.CC(C)NC(=O)c1ccccc1C(=O)O.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1 |
| InChI | InChI=1S/C11H13NO3.C11H11NO2.C11H14O.C11H14S.C10H14N2O.C10H12N2.C10H13NO2.C10H13NOS.2C10H11NO.2C10H11NS.12C4H10/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(14)15;1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14;2*1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)10(13)12-9-6-4-3-5-8(9)11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)10(13)11-8-5-3-4-6-9(8)12;1-7(2)10(12)11-8-5-3-4-6-9(8)13;4*1-7(2)10-11-8-5-3-4-6-9(8)12-10;12*1-4(2)3/h3-7H,1-2H3,(H,12,13)(H,14,15);3-7H,1-2H3;2*3-6,8,11H,7H2,1-2H3;3-7H,11H2,1-2H3,(H,12,13);3-7H,1-2H3,(H,11,12);3-7,12H,1-2H3,(H,11,13);3-7,13H,1-2H3,(H,11,12);4*3-7H,1-2H3;12*4H,1-3H3 |
| InChIKey | LZTOIQRUHRTWCY-UHFFFAOYSA-N |
| XLogP | 51.01 |
| TPSA | 353.08 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 200 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2824.38 |
| LogP ≤ 5 | 51.01 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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