C226H259Cl3F4N6 — CID 157305105
1-tert-butyl-8-chloronaphthalene;4-tert-butyl-2-chloroquinoline;4-tert-butyl-6-chloroquinoline;2-tert-butyl-3-fluoronaphthalene;2-tert-butyl-6-fluoronaphthalene;2-tert-butyl-7-fluoronaphthalene;3-tert-butyl-8-fluoroquinoline;2-tert-butyl-1-methylnaphthalene;2-tert-butyl-3-methylnaphthalene;2-tert-butyl-6-methylnaphthalene;2-tert-butyl-7-methylnaphthalene;7-tert-butyl-1-methylnaphthalene;3-tert-butyl-8-methylquinoline;4-tert-butyl-7-methylquinoline;4-tert-butyl-8-methylquinoline;2-tert-butylnaphthalene (PubChem CID 157305105) has the molecular formula C226H259Cl3F4N6 and a molecular weight of 3241.95 g/mol. Its IUPAC name is 1-tert-butyl-8-chloronaphthalene;4-tert-butyl-2-chloroquinoline;4-tert-butyl-6-chloroquinoline;2-tert-butyl-3-fluoronaphthalene;2-tert-butyl-6-fluoronaphthalene;2-tert-butyl-7-fluoronaphthalene;3-tert-butyl-8-fluoroquinoline;2-tert-butyl-1-methylnaphthalene;2-tert-butyl-3-methylnaphthalene;2-tert-butyl-6-methylnaphthalene;2-tert-butyl-7-methylnaphthalene;7-tert-butyl-1-methylnaphthalene;3-tert-butyl-8-methylquinoline;4-tert-butyl-7-methylquinoline;4-tert-butyl-8-methylquinoline;2-tert-butylnaphthalene.
| Compound Name | 1-tert-butyl-8-chloronaphthalene;4-tert-butyl-2-chloroquinoline;4-tert-butyl-6-chloroquinoline;2-tert-butyl-3-fluoronaphthalene;2-tert-butyl-6-fluoronaphthalene;2-tert-butyl-7-fluoronaphthalene;3-tert-butyl-8-fluoroquinoline;2-tert-butyl-1-methylnaphthalene;2-tert-butyl-3-methylnaphthalene;2-tert-butyl-6-methylnaphthalene;2-tert-butyl-7-methylnaphthalene;7-tert-butyl-1-methylnaphthalene;3-tert-butyl-8-methylquinoline;4-tert-butyl-7-methylquinoline;4-tert-butyl-8-methylquinoline;2-tert-butylnaphthalene |
|---|---|
| PubChem CID | 157305105 |
| Molecular Formula | C226H259Cl3F4N6 |
| Molecular Weight | 3241.95 g/mol |
| Exact Mass | 3237.95 |
| IUPAC Name | 1-tert-butyl-8-chloronaphthalene;4-tert-butyl-2-chloroquinoline;4-tert-butyl-6-chloroquinoline;2-tert-butyl-3-fluoronaphthalene;2-tert-butyl-6-fluoronaphthalene;2-tert-butyl-7-fluoronaphthalene;3-tert-butyl-8-fluoroquinoline;2-tert-butyl-1-methylnaphthalene;2-tert-butyl-3-methylnaphthalene;2-tert-butyl-6-methylnaphthalene;2-tert-butyl-7-methylnaphthalene;7-tert-butyl-1-methylnaphthalene;3-tert-butyl-8-methylquinoline;4-tert-butyl-7-methylquinoline;4-tert-butyl-8-methylquinoline;2-tert-butylnaphthalene |
| SMILES | CC(C)(C)c1cc(Cl)nc2ccccc12.CC(C)(C)c1cc2ccccc2cc1F.CC(C)(C)c1ccc2cc(F)ccc2c1.CC(C)(C)c1ccc2ccc(F)cc2c1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc2cccc(Cl)c12.CC(C)(C)c1ccnc2ccc(Cl)cc12.CC(C)(C)c1cnc2c(F)cccc2c1.Cc1c(C(C)(C)C)ccc2ccccc12.Cc1cc2ccccc2cc1C(C)(C)C.Cc1ccc2c(C(C)(C)C)ccnc2c1.Cc1ccc2cc(C(C)(C)C)ccc2c1.Cc1ccc2ccc(C(C)(C)C)cc2c1.Cc1cccc2c(C(C)(C)C)ccnc12.Cc1cccc2cc(C(C)(C)C)cnc12.Cc1cccc2ccc(C(C)(C)C)cc12 |
| InChI | InChI=1S/5C15H18.C14H15Cl.3C14H15F.3C14H17N.C14H16.2C13H14ClN.C13H14FN/c1-11-5-6-13-10-14(15(2,3)4)8-7-12(13)9-11;1-11-5-6-12-7-8-14(15(2,3)4)10-13(12)9-11;1-11-6-5-7-12-8-9-13(10-14(11)12)15(2,3)4;1-11-9-12-7-5-6-8-13(12)10-14(11)15(2,3)4;1-11-13-8-6-5-7-12(13)9-10-14(11)15(2,3)4;1-14(2,3)11-8-4-6-10-7-5-9-12(15)13(10)11;1-14(2,3)12-6-4-11-9-13(15)7-5-10(11)8-12;1-14(2,3)12-6-4-10-5-7-13(15)9-11(10)8-12;1-14(2,3)12-8-10-6-4-5-7-11(10)9-13(12)15;1-10-5-6-11-12(14(2,3)4)7-8-15-13(11)9-10;1-10-6-5-7-11-8-12(14(2,3)4)9-15-13(10)11;1-10-6-5-7-11-12(14(2,3)4)8-9-15-13(10)11;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)11-6-7-15-12-5-4-9(14)8-10(11)12;1-13(2,3)10-8-12(14)15-11-7-5-4-6-9(10)11;1-13(2,3)10-7-9-5-4-6-11(14)12(9)15-8-10/h5*5-10H,1-4H3;4*4-9H,1-3H3;3*5-9H,1-4H3;4-10H,1-3H3;3*4-8H,1-3H3 |
| InChIKey | BCJGZGSWOLXFFX-UHFFFAOYSA-N |
| XLogP | 67.55 |
| TPSA | 77.34 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | |
| Heavy Atoms | 239 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3241.95 |
| LogP ≤ 5 | 67.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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