C212H356N20O9S — CID 158589189
2-methyl-5-propan-2-ylpyridine;propane;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1-benzofuran-2-one;6-propan-2-yl-3H-1-benzothiophen-2-one;5-propan-2-yl-1,3-dihydroinden-2-one;5-propan-2-yl-1,3-dihydroindol-2-one;6-propan-2-yl-3,4-dihydro-1H-naphthalen-2-one;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;6-propan-2-yl-1H-naphthalen-2-one;4-propan-2-yl-1H-pyrazole;bis(5-propan-2-yl-1H-pyrazole);5-propan-2-ylpyridin-2-amine;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole (PubChem CID 158589189) has the molecular formula C212H356N20O9S and a molecular weight of 3361.38 g/mol. Its IUPAC name is 2-methyl-5-propan-2-ylpyridine;propane;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1-benzofuran-2-one;6-propan-2-yl-3H-1-benzothiophen-2-one;5-propan-2-yl-1,3-dihydroinden-2-one;5-propan-2-yl-1,3-dihydroindol-2-one;6-propan-2-yl-3,4-dihydro-1H-naphthalen-2-one;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;6-propan-2-yl-1H-naphthalen-2-one;4-propan-2-yl-1H-pyrazole;bis(5-propan-2-yl-1H-pyrazole);5-propan-2-ylpyridin-2-amine;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole.
| Compound Name | 2-methyl-5-propan-2-ylpyridine;propane;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1-benzofuran-2-one;6-propan-2-yl-3H-1-benzothiophen-2-one;5-propan-2-yl-1,3-dihydroinden-2-one;5-propan-2-yl-1,3-dihydroindol-2-one;6-propan-2-yl-3,4-dihydro-1H-naphthalen-2-one;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;6-propan-2-yl-1H-naphthalen-2-one;4-propan-2-yl-1H-pyrazole;bis(5-propan-2-yl-1H-pyrazole);5-propan-2-ylpyridin-2-amine;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole |
|---|---|
| PubChem CID | 158589189 |
| Molecular Formula | C212H356N20O9S |
| Molecular Weight | 3361.38 g/mol |
| Exact Mass | 3358.77 |
| IUPAC Name | 2-methyl-5-propan-2-ylpyridine;propane;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1-benzofuran-2-one;6-propan-2-yl-3H-1-benzothiophen-2-one;5-propan-2-yl-1,3-dihydroinden-2-one;5-propan-2-yl-1,3-dihydroindol-2-one;6-propan-2-yl-3,4-dihydro-1H-naphthalen-2-one;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;6-propan-2-yl-1H-naphthalen-2-one;4-propan-2-yl-1H-pyrazole;bis(5-propan-2-yl-1H-pyrazole);5-propan-2-ylpyridin-2-amine;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole |
| SMILES | CC(C)c1cc[nH]c(=O)c1.CC(C)c1cc[nH]c1.CC(C)c1ccc(=O)[nH]c1.CC(C)c1ccc(N)nc1.CC(C)c1ccc2c(c1)C=CC(=O)C2.CC(C)c1ccc2c(c1)CC(=O)C2.CC(C)c1ccc2c(c1)CC(=O)N2.CC(C)c1ccc2c(c1)CCC(=O)C2.CC(C)c1ccc2c(c1)OC(=O)C2.CC(C)c1ccc2c(c1)SC(=O)C2.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc[nH]1.CC(C)c1ccn[nH]1.CC(C)c1ccn[nH]1.CC(C)c1cn[nH]c1.CC(C)c1cnc[nH]1.CC(C)c1ncc[nH]1.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.Cc1ccc(C(C)C)cn1 |
| InChI | InChI=1S/C13H16O.C13H14O.C12H14O.C11H13NO.C11H12O2.C11H12OS.C10H12N2.C9H13N.C8H12N2.2C8H11NO.2C7H11N.5C6H10N2.18C3H8/c2*1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10;1-8(2)9-3-4-10-6-12(13)7-11(10)5-9;1-7(2)8-3-4-10-9(5-8)6-11(13)12-10;2*1-7(2)8-3-4-9-6-11(12)13-10(9)5-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)9-5-4-8(3)10-6-9;1-6(2)7-3-4-8(9)10-5-7;1-6(2)7-3-4-9-8(10)5-7;1-6(2)7-3-4-8(10)9-5-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6;1-5(2)6-3-7-8-4-6;1-5(2)6-7-3-4-8-6;2*1-5(2)6-3-4-7-8-6;18*1-3-2/h3-4,7,9H,5-6,8H2,1-2H3;3-7,9H,8H2,1-2H3;3-5,8H,6-7H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);2*3-5,7H,6H2,1-2H3;3-7H,1-2H3,(H,11,12);4-7H,1-3H3;3-6H,1-2H3,(H2,9,10);2*3-6H,1-2H3,(H,9,10);2*3-6,8H,1-2H3;5*3-5H,1-2H3,(H,7,8);18*3H2,1-2H3 |
| InChIKey | HUFOHGWKTRBJKV-UHFFFAOYSA-N |
| XLogP | 63.27 |
| TPSA | 444.86 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 242 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3361.38 |
| LogP ≤ 5 | 63.27 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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