C232H321F3N8O12S2 — CID 158903478
2-tert-butylbenzamide;3-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;1-(3-tert-butylphenyl)propan-2-one (PubChem CID 158903478) has the molecular formula C232H321F3N8O12S2 and a molecular weight of 3535.29 g/mol. Its IUPAC name is 2-tert-butylbenzamide;3-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;1-(3-tert-butylphenyl)propan-2-one.
| Compound Name | 2-tert-butylbenzamide;3-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;1-(3-tert-butylphenyl)propan-2-one |
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| PubChem CID | 158903478 |
| Molecular Formula | C232H321F3N8O12S2 |
| Molecular Weight | 3535.29 g/mol |
| Exact Mass | 3532.41 |
| IUPAC Name | 2-tert-butylbenzamide;3-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;1-(3-tert-butylphenyl)propan-2-one |
| SMILES | CC(=O)Cc1cccc(C(C)(C)C)c1.CC(=O)Nc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CS(C)(=O)=O)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1C(N)=O.CC(C)(C)c1ccccc1F.CN(C)c1cccc(C(C)(C)C)c1.COc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.COc1ccccc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.[C-]#[N+]c1ccc(C(C)(C)C)cc1.[C-]#[N+]c1cccc(C(C)(C)C)c1 |
| InChI | InChI=1S/C13H18O.C12H17NO.C12H19N.C12H18O2S.3C11H15NO.3C11H13N.C11H16O2S.3C11H16O.3C11H16.3C10H13F.C10H14/c1-10(14)8-11-6-5-7-12(9-11)13(2,3)4;1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-12(2,3)11-7-5-6-10(8-11)9-15(4,13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9/h5-7,9H,8H2,1-4H3;5-8H,1-4H3,(H,13,14);6-9H,1-5H3;5-8H,9H2,1-4H3;3*4-7H,1-3H3,(H2,12,13);2*5-8H,1-3H3;4-7H,1-3H3;5-8H,1-4H3;3*5-8H,1-4H3;3*5-8H,1-4H3;3*4-7H,1-3H3;4-8H,1-3H3 |
| InChIKey | JFSXJUXKCQISOR-UHFFFAOYSA-N |
| XLogP | 61.41 |
| TPSA | 307.16 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 257 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3535.29 |
| LogP ≤ 5 | 61.41 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 14 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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