C184H225Cl3N6O5 — CID 160552307
1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;7-tert-butyl-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine (PubChem CID 160552307) has the molecular formula C184H225Cl3N6O5 and a molecular weight of 2707.22 g/mol. Its IUPAC name is 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;7-tert-butyl-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine.
| Compound Name | 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;7-tert-butyl-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine |
|---|---|
| PubChem CID | 160552307 |
| Molecular Formula | C184H225Cl3N6O5 |
| Molecular Weight | 2707.22 g/mol |
| Exact Mass | 2703.66 |
| IUPAC Name | 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;7-tert-butyl-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine |
| SMILES | CC(=O)NCc1cc(C(C)(C)C)cc2ccccc12.CC(C)(C)c1cc(C#N)c2ccccc2c1.CC(C)(C)c1cc(C(N)=O)c2ccccc2c1.CC(C)(C)c1ccc(-c2ccccn2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1ccccc1Cl.CC(O)c1cc(C(C)(C)C)cc2ccccc12.CN(C)c1cccc(C(C)(C)C)c1.CNC(=O)c1cc(C(C)(C)C)cc2ccccc12.COc1ccc2cc(C(C)(C)C)ccc2c1C.Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1.Cc1cccc2ccc(C(C)(C)C)cc12 |
| InChI | InChI=1S/C17H21NO.C17H20.C16H19NO.2C16H20O.C15H17NO.C15H17N.C15H15N.C15H18.C12H19N.3C10H13Cl/c1-12(19)18-11-14-10-15(17(2,3)4)9-13-7-5-6-8-16(13)14;1-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(2,3)4;1-16(2,3)12-9-11-7-5-6-8-13(11)14(10-12)15(18)17-4;1-11-14-8-7-13(16(2,3)4)10-12(14)6-9-15(11)17-5;1-11(17)15-10-13(16(2,3)4)9-12-7-5-6-8-14(12)15;1-15(2,3)11-8-10-6-4-5-7-12(10)13(9-11)14(16)17;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;1-15(2,3)13-8-11-6-4-5-7-14(11)12(9-13)10-16;1-11-6-5-7-12-8-9-13(10-14(11)12)15(2,3)4;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h5-10H,11H2,1-4H3,(H,18,19);5-12H,1-4H3;5-10H,1-4H3,(H,17,18);6-10H,1-5H3;5-11,17H,1-4H3;4-9H,1-3H3,(H2,16,17);4-11H,1-3H3;4-9H,1-3H3;5-10H,1-4H3;6-9H,1-5H3;3*4-7H,1-3H3 |
| InChIKey | QYFUNVNPKGEPQC-UHFFFAOYSA-N |
| XLogP | 50.57 |
| TPSA | 170.67 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 198 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2707.22 |
| LogP ≤ 5 | 50.57 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |