C182H279ClFN9O13 — CID 159794798
1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine (PubChem CID 159794798) has the molecular formula C182H279ClFN9O13 and a molecular weight of 2855.73 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine.
| Compound Name | 1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine |
|---|---|
| PubChem CID | 159794798 |
| Molecular Formula | C182H279ClFN9O13 |
| Molecular Weight | 2855.73 g/mol |
| Exact Mass | 2853.11 |
| IUPAC Name | 1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine |
| SMILES | C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)Cc1cccnc1.CC(C)c1ccc(-c2ccc(C(=O)O)cc2)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(Cl)nc1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1ccc(O)c(O)c1.CC(C)c1ccc(O)c(O)c1O.CC(C)c1ccc2cccnc2n1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cncnc1.COC(=O)c1ccc(-c2ccc(C(C)C)cc2)cc1.COc1ccc(C(C)C)cc1OC.Cc1ccc(C(C)C)cc1F |
| InChI | InChI=1S/C17H18O2.C16H16O2.C13H20.C11H12N2.C11H17N.C11H16O2.C10H13F.C10H12O2.C9H13N.C9H12O3.C9H12O2.C9H12.C8H10ClN.2C8H11N.C7H10N2.16CH4/c1-12(2)13-4-6-14(7-5-13)15-8-10-16(11-9-15)17(18)19-3;1-11(2)12-3-5-13(6-4-12)14-7-9-15(10-8-14)16(17)18;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-8(2)10-6-5-9-4-3-7-12-11(9)13-10;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)9-5-6-10(12-3)11(7-9)13-4;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)6-9-4-3-5-10-7-9;1-5(2)6-3-4-7(10)9(12)8(6)11;1-6(2)7-3-4-8(10)9(11)5-7;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8(9)10-5-7;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;;;;;;;;;;;;;;;;/h4-12H,1-3H3;3-11H,1-2H3,(H,17,18);6-10H,1-5H3;3-8H,1-2H3;5-9H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;3-7H,1-2H3,(H,11,12);3-5,7-8H,6H2,1-2H3;3-5,10-12H,1-2H3;3-6,10-11H,1-2H3;3-8H,1-2H3;3-6H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;16*1H4 |
| InChIKey | NJAKGOZEKJACEU-UHFFFAOYSA-N |
| XLogP | 55.05 |
| TPSA | 326.87 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 206 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2855.73 |
| LogP ≤ 5 | 55.05 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'} |
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