C171H227Cl5N10O3S — CID 158328764
4-tert-butylbenzamide;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-5-chloropyridine;4-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyridine;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)propan-2-one;4-tert-butyl-2-phenylpyridine;5-tert-butyl-2-phenylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine (PubChem CID 158328764) has the molecular formula C171H227Cl5N10O3S and a molecular weight of 2680.10 g/mol. Its IUPAC name is 4-tert-butylbenzamide;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-5-chloropyridine;4-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyridine;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)propan-2-one;4-tert-butyl-2-phenylpyridine;5-tert-butyl-2-phenylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine.
| Compound Name | 4-tert-butylbenzamide;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-5-chloropyridine;4-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyridine;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)propan-2-one;4-tert-butyl-2-phenylpyridine;5-tert-butyl-2-phenylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine |
|---|---|
| PubChem CID | 158328764 |
| Molecular Formula | C171H227Cl5N10O3S |
| Molecular Weight | 2680.10 g/mol |
| Exact Mass | 2675.61 |
| IUPAC Name | 4-tert-butylbenzamide;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-5-chloropyridine;4-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyridine;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)propan-2-one;4-tert-butyl-2-phenylpyridine;5-tert-butyl-2-phenylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine |
| SMILES | CC(=O)Cc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)nc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(Cl)nc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1cccnc1.CC(C)(C)c1ccnc(-c2ccccc2)c1.CC(C)(C)c1ccnc(Cl)c1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncc(Cl)c1.CC(C)(C)c1cncnc1.Cc1ccc(C(C)(C)C)o1.Cc1ccc(C(C)(C)C)s1 |
| InChI | InChI=1S/C16H18.2C15H17N.C13H18O.C11H15NO.2C10H13Cl.C10H14.3C9H12ClN.2C9H13N.C9H14O.C9H14S.C8H12N2/c1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;1-10(14)9-11-5-7-12(8-6-11)13(2,3)4;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-4-8(10)6-11-5-7;1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;2*1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)7-4-9-6-10-5-7/h4-12H,1-3H3;2*4-11H,1-3H3;5-8H,9H2,1-4H3;4-7H,1-3H3,(H2,12,13);2*4-7H,1-3H3;4-8H,1-3H3;3*4-6H,1-3H3;2*4-7H,1-3H3;2*5-6H,1-4H3;4-6H,1-3H3 |
| InChIKey | GPSYKIISQUOQST-UHFFFAOYSA-N |
| XLogP | 50.07 |
| TPSA | 189.31 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 190 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2680.10 |
| LogP ≤ 5 | 50.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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