C196H227Cl2F6N17 — CID 157218335
tert-butylbenzene;4-tert-butyl-2,8-bis(trifluoromethyl)quinoline;2-tert-butyl-5-chloropyridine;4-tert-butyl-7-chloroquinoline;4-tert-butyl-2-imidazol-1-ylquinazoline;1-tert-butylisoquinoline;4-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-7-methylquinolin-2-amine;bis(4-tert-butyl-7-methylquinoline);1-tert-butylnaphthalene;2-tert-butylnaphthalene;4-tert-butylquinazoline;4-tert-butylquinoline (PubChem CID 157218335) has the molecular formula C196H227Cl2F6N17 and a molecular weight of 3005.98 g/mol. Its IUPAC name is tert-butylbenzene;4-tert-butyl-2,8-bis(trifluoromethyl)quinoline;2-tert-butyl-5-chloropyridine;4-tert-butyl-7-chloroquinoline;4-tert-butyl-2-imidazol-1-ylquinazoline;1-tert-butylisoquinoline;4-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-7-methylquinolin-2-amine;bis(4-tert-butyl-7-methylquinoline);1-tert-butylnaphthalene;2-tert-butylnaphthalene;4-tert-butylquinazoline;4-tert-butylquinoline.
| Compound Name | tert-butylbenzene;4-tert-butyl-2,8-bis(trifluoromethyl)quinoline;2-tert-butyl-5-chloropyridine;4-tert-butyl-7-chloroquinoline;4-tert-butyl-2-imidazol-1-ylquinazoline;1-tert-butylisoquinoline;4-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-7-methylquinolin-2-amine;bis(4-tert-butyl-7-methylquinoline);1-tert-butylnaphthalene;2-tert-butylnaphthalene;4-tert-butylquinazoline;4-tert-butylquinoline |
|---|---|
| PubChem CID | 157218335 |
| Molecular Formula | C196H227Cl2F6N17 |
| Molecular Weight | 3005.98 g/mol |
| Exact Mass | 3002.76 |
| IUPAC Name | tert-butylbenzene;4-tert-butyl-2,8-bis(trifluoromethyl)quinoline;2-tert-butyl-5-chloropyridine;4-tert-butyl-7-chloroquinoline;4-tert-butyl-2-imidazol-1-ylquinazoline;1-tert-butylisoquinoline;4-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-7-methylquinolin-2-amine;bis(4-tert-butyl-7-methylquinoline);1-tert-butylnaphthalene;2-tert-butylnaphthalene;4-tert-butylquinazoline;4-tert-butylquinoline |
| SMILES | CC(C)(C)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.CC(C)(C)c1ccc(Cl)cn1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1cccc2cnccc12.CC(C)(C)c1ccccc1.CC(C)(C)c1ccnc2cc(Cl)ccc12.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1cncc2ccccc12.CC(C)(C)c1nc(-n2ccnc2)nc2ccccc12.CC(C)(C)c1nccc2ccccc12.CC(C)(C)c1ncnc2ccccc12.Cc1ccc2c(C(C)(C)C)cc(N)nc2c1.Cc1ccc2c(C(C)(C)C)ccnc2c1.Cc1ccc2c(C(C)(C)C)ccnc2c1 |
| InChI | InChI=1S/C15H13F6N.C15H16N4.C14H18N2.2C14H17N.2C14H16.C13H14ClN.4C13H15N.C12H14N2.C10H14.C9H12ClN/c1-13(2,3)10-7-11(15(19,20)21)22-12-8(10)5-4-6-9(12)14(16,17)18;1-15(2,3)13-11-6-4-5-7-12(11)17-14(18-13)19-9-8-16-10-19;1-9-5-6-10-11(14(2,3)4)8-13(15)16-12(10)7-9;2*1-10-5-6-11-12(14(2,3)4)7-8-15-13(11)9-10;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)11-6-7-15-12-8-9(14)4-5-10(11)12;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-12(2,3)11-9-6-4-5-7-10(9)13-8-14-11;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-7(10)6-11-8/h4-7H,1-3H3;4-10H,1-3H3;5-8H,1-4H3,(H2,15,16);2*5-9H,1-4H3;2*4-10H,1-3H3;4-8H,1-3H3;4*4-9H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;4-6H,1-3H3 |
| InChIKey | ASRJHNHZOKZIQK-UHFFFAOYSA-N |
| XLogP | 55.32 |
| TPSA | 224.30 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 221 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3005.98 |
| LogP ≤ 5 | 55.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 17 |