C161H236Cl2FN5O16 — CID 159374892
tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-cyclobutyloxypyridine;4-tert-butyl-2-fluoro-1-(2-methoxyethoxy)benzene;5-tert-butyl-2-[(1-methylpiperidin-4-yl)methoxy]pyridine;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)ethanol;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;2-(3-tert-butylphenoxy)-2-methylpropan-1-ol;bis(3-(4-tert-butylphenoxy)oxolane);2-propan-2-ylpyridine (PubChem CID 159374892) has the molecular formula C161H236Cl2FN5O16 and a molecular weight of 2587.58 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-cyclobutyloxypyridine;4-tert-butyl-2-fluoro-1-(2-methoxyethoxy)benzene;5-tert-butyl-2-[(1-methylpiperidin-4-yl)methoxy]pyridine;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)ethanol;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;2-(3-tert-butylphenoxy)-2-methylpropan-1-ol;bis(3-(4-tert-butylphenoxy)oxolane);2-propan-2-ylpyridine.
| Compound Name | tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-cyclobutyloxypyridine;4-tert-butyl-2-fluoro-1-(2-methoxyethoxy)benzene;5-tert-butyl-2-[(1-methylpiperidin-4-yl)methoxy]pyridine;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)ethanol;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;2-(3-tert-butylphenoxy)-2-methylpropan-1-ol;bis(3-(4-tert-butylphenoxy)oxolane);2-propan-2-ylpyridine |
|---|---|
| PubChem CID | 159374892 |
| Molecular Formula | C161H236Cl2FN5O16 |
| Molecular Weight | 2587.58 g/mol |
| Exact Mass | 2584.72 |
| IUPAC Name | tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-cyclobutyloxypyridine;4-tert-butyl-2-fluoro-1-(2-methoxyethoxy)benzene;5-tert-butyl-2-[(1-methylpiperidin-4-yl)methoxy]pyridine;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)ethanol;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;2-(3-tert-butylphenoxy)-2-methylpropan-1-ol;bis(3-(4-tert-butylphenoxy)oxolane);2-propan-2-ylpyridine |
| SMILES | CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(OC2CCC2)nc1.CC(C)(C)c1ccc(OC2CCOC2)cc1.CC(C)(C)c1ccc(OC2CCOC2)cc1.CC(C)(C)c1ccc(OC2CCOC2)nc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(OCCO)c1.CC(C)(C)c1ccccc1.CC(C)(CO)Oc1cccc(C(C)(C)C)c1.CC(C)(O)COc1ccc(C(C)(C)C)cc1.CC(C)c1ccccn1.CN1CCC(COc2ccc(C(C)(C)C)cn2)CC1.COCCOc1ccc(C(C)(C)C)cc1F |
| InChI | InChI=1S/C16H26N2O.2C14H20O2.2C14H22O2.C13H19FO2.C13H19NO2.C13H19NO.C12H18O2.2C10H13Cl.C10H14.C8H11N/c1-16(2,3)14-5-6-15(17-11-14)19-12-13-7-9-18(4)10-8-13;2*1-14(2,3)11-4-6-12(7-5-11)16-13-8-9-15-10-13;1-13(2,3)11-6-8-12(9-7-11)16-10-14(4,5)15;1-13(2,3)11-7-6-8-12(9-11)16-14(4,5)10-15;1-13(2,3)10-5-6-12(11(14)9-10)16-8-7-15-4;1-13(2,3)10-4-5-12(14-8-10)16-11-6-7-15-9-11;1-13(2,3)10-7-8-12(14-9-10)15-11-5-4-6-11;1-12(2,3)10-5-4-6-11(9-10)14-8-7-13;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)9-7-5-4-6-8-9;1-7(2)8-5-3-4-6-9-8/h5-6,11,13H,7-10,12H2,1-4H3;2*4-7,13H,8-10H2,1-3H3;2*6-9,15H,10H2,1-5H3;5-6,9H,7-8H2,1-4H3;4-5,8,11H,6-7,9H2,1-3H3;7-9,11H,4-6H2,1-3H3;4-6,9,13H,7-8H2,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;3-7H,1-2H3 |
| InChIKey | LKEOEMUBIZDELR-UHFFFAOYSA-N |
| XLogP | 39.50 |
| TPSA | 235.48 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 185 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2587.58 |
| LogP ≤ 5 | 39.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|