C214H348Cl2FN11O7 — CID 159072343
tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;3-tert-butyl-4-methylpyridine;1-tert-butyl-3-nitrobenzene;4-tert-butyloxane;4-[2-(2-tert-butylphenoxy)ethyl]morpholine;1-(3,3-dimethylbutyl)-4-methylpiperazine;4-(3,3-dimethylbutyl)morpholine;ethane;2-methylpropane;propane (PubChem CID 159072343) has the molecular formula C214H348Cl2FN11O7 and a molecular weight of 3277.11 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;3-tert-butyl-4-methylpyridine;1-tert-butyl-3-nitrobenzene;4-tert-butyloxane;4-[2-(2-tert-butylphenoxy)ethyl]morpholine;1-(3,3-dimethylbutyl)-4-methylpiperazine;4-(3,3-dimethylbutyl)morpholine;ethane;2-methylpropane;propane.
| Compound Name | tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;3-tert-butyl-4-methylpyridine;1-tert-butyl-3-nitrobenzene;4-tert-butyloxane;4-[2-(2-tert-butylphenoxy)ethyl]morpholine;1-(3,3-dimethylbutyl)-4-methylpiperazine;4-(3,3-dimethylbutyl)morpholine;ethane;2-methylpropane;propane |
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| PubChem CID | 159072343 |
| Molecular Formula | C214H348Cl2FN11O7 |
| Molecular Weight | 3277.11 g/mol |
| Exact Mass | 3273.66 |
| IUPAC Name | tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;3-tert-butyl-4-methylpyridine;1-tert-butyl-3-nitrobenzene;4-tert-butyloxane;4-[2-(2-tert-butylphenoxy)ethyl]morpholine;1-(3,3-dimethylbutyl)-4-methylpiperazine;4-(3,3-dimethylbutyl)morpholine;ethane;2-methylpropane;propane |
| SMILES | CC.CC(C)(C)C1CC1.CC(C)(C)C1CCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCOCC1.CC(C)(C)CCN1CCOCC1.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc([N+](=O)[O-])c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1OCCN1CCOCC1.CC(C)(C)c1ncccc1Cl.CC(C)C.CCC.CN1CCN(CCC(C)(C)C)CC1.COc1ccc(C(C)(C)C)c(C)c1.Cc1ccccc1C(C)(C)C.Cc1cccnc1C(C)(C)C.Cc1ccncc1C(C)(C)C |
| InChI | InChI=1S/C16H25NO2.C12H18O.C11H24N2.3C11H13N.C11H16.C10H13Cl.C10H13F.C10H13NO2.C10H21NO.2C10H15N.C10H20.C10H14.C9H12ClN.C9H18O.C9H18.C8H16.C7H14.C4H10.C3H8.C2H6/c1-16(2,3)14-6-4-5-7-15(14)19-13-10-17-8-11-18-12-9-17;1-9-8-10(13-5)6-7-11(9)12(2,3)4;1-11(2,3)5-6-13-9-7-12(4)8-10-13;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-6-4-5-9(7-10)8-12;1-11(2,3)10-7-5-4-6-9(10)8-12;1-9-7-5-6-8-10(9)11(2,3)4;2*1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-4-6-9(7-8)11(12)13;1-10(2,3)4-5-11-6-8-12-9-7-11;1-8-5-6-11-7-9(8)10(2,3)4;1-8-6-5-7-11-9(8)10(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-6-4-5-7-8;1-8(2,3)7-5-4-6-7;1-7(2,3)6-4-5-6;1-4(2)3;1-3-2;1-2/h4-7H,8-13H2,1-3H3;6-8H,1-5H3;5-10H2,1-4H3;3*4-7H,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3;4-7H,1-3H3;4-9H2,1-3H3;2*5-7H,1-4H3;9H,4-8H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;8H,4-7H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;4H,1-3H3;3H2,1-2H3;1-2H3 |
| InChIKey | JZUYJGSHACMTKG-UHFFFAOYSA-N |
| XLogP | 61.00 |
| TPSA | 212.29 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 235 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3277.11 |
| LogP ≤ 5 | 61.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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