C218H289Cl2N25O3S2 — CID 160940680
acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane (PubChem CID 160940680) has the molecular formula C218H289Cl2N25O3S2 and a molecular weight of 3442.92 g/mol. Its IUPAC name is acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane.
| Compound Name | acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane |
|---|---|
| PubChem CID | 160940680 |
| Molecular Formula | C218H289Cl2N25O3S2 |
| Molecular Weight | 3442.92 g/mol |
| Exact Mass | 3439.20 |
| IUPAC Name | acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane |
| SMILES | CC.CC#N.CC(C)(C)S(=O)(=O)c1ccc(N2CCCCC2)cc1.CC(C)(C)c1cc(Cl)nc(N2CCCCC2)n1.CC(C)(C)c1ccc(-c2ccc(C#N)cc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccsc2)cc1.CC(C)(C)c1ccc(-c2cnc(N)nc2)cc1.CC(C)(C)c1ccc(-c2cncnc2)cc1.COC.Cc1cc(C(C)(C)C)nc(C)n1.Cc1cc(C(C)(C)C)nc(Cl)n1.Cc1cc(C(C)(C)C)nc(N2CCCCC2)n1.Cc1nc(-c2ccccc2)cc(C(C)(C)C)n1.Cc1nc(-c2ccccc2)cc(C(C)(C)C)n1.Cc1nc(N2CCCCC2)cc(C(C)(C)C)n1 |
| InChI | InChI=1S/C17H17N.3C16H18.2C15H18N2.C15H23NO2S.2C14H23N3.C14H17N3.C14H16N2.C14H16S.C13H20ClN3.C10H16N2.C9H13ClN2.C2H3N.C2H6O.C2H6/c1-17(2,3)16-10-8-15(9-11-16)14-6-4-13(12-18)5-7-14;3*1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;2*1-11-16-13(12-8-6-5-7-9-12)10-14(17-11)15(2,3)4;1-15(2,3)19(17,18)14-9-7-13(8-10-14)16-11-5-4-6-12-16;1-11-15-12(14(2,3)4)10-13(16-11)17-8-6-5-7-9-17;1-11-10-12(14(2,3)4)16-13(15-11)17-8-6-5-7-9-17;1-14(2,3)12-6-4-10(5-7-12)11-8-16-13(15)17-9-11;1-14(2,3)13-6-4-11(5-7-13)12-8-15-10-16-9-12;1-14(2,3)13-6-4-11(5-7-13)12-8-9-15-10-12;1-13(2,3)10-9-11(14)16-12(15-10)17-7-5-4-6-8-17;1-7-6-9(10(3,4)5)12-8(2)11-7;1-6-5-7(9(2,3)4)12-8(10)11-6;1-2-3;1-3-2;1-2/h4-11H,1-3H3;3*4-12H,1-3H3;2*5-10H,1-4H3;7-10H,4-6,11-12H2,1-3H3;2*10H,5-9H2,1-4H3;4-9H,1-3H3,(H2,15,16,17);4-10H,1-3H3;4-10H,1-3H3;9H,4-8H2,1-3H3;6H,1-5H3;5H,1-4H3;1H3;1-2H3;1-2H3 |
| InChIKey | SULVQFVTMCECSU-UHFFFAOYSA-N |
| XLogP | 56.91 |
| TPSA | 361.95 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 250 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3442.92 |
| LogP ≤ 5 | 56.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 29 |