C163H185F7N6O3S3 — CID 157291691
2-[4-(4-butylphenyl)phenyl]-5-ethyl-3-fluorothiophene;1-cyclohexyloxy-4-phenylbenzene;3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-ethyl-3,4-difluoro-5-(4-propylphenyl)thiophene;2-fluoro-3-(4-pentylphenyl)-6-(4-propylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine (PubChem CID 157291691) has the molecular formula C163H185F7N6O3S3 and a molecular weight of 2505.50 g/mol. Its IUPAC name is 2-[4-(4-butylphenyl)phenyl]-5-ethyl-3-fluorothiophene;1-cyclohexyloxy-4-phenylbenzene;3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-ethyl-3,4-difluoro-5-(4-propylphenyl)thiophene;2-fluoro-3-(4-pentylphenyl)-6-(4-propylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine.
| Compound Name | 2-[4-(4-butylphenyl)phenyl]-5-ethyl-3-fluorothiophene;1-cyclohexyloxy-4-phenylbenzene;3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-ethyl-3,4-difluoro-5-(4-propylphenyl)thiophene;2-fluoro-3-(4-pentylphenyl)-6-(4-propylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine |
|---|---|
| PubChem CID | 157291691 |
| Molecular Formula | C163H185F7N6O3S3 |
| Molecular Weight | 2505.50 g/mol |
| Exact Mass | 2503.36 |
| IUPAC Name | 2-[4-(4-butylphenyl)phenyl]-5-ethyl-3-fluorothiophene;1-cyclohexyloxy-4-phenylbenzene;3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-ethyl-3,4-difluoro-5-(4-propylphenyl)thiophene;2-fluoro-3-(4-pentylphenyl)-6-(4-propylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine |
| SMILES | CCCCCCCCOc1cnc(-c2ccc(-c3ccc(CCC)cc3)cc2)cn1.CCCCCCCc1ccc(-c2cnc(CCC)cn2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(CCC)cc3)nc2F)cc1.CCCCc1ccc(-c2ccc(-c3sc(CC)cc3F)cc2)cc1.CCCc1ccc(-c2sc(-c3ccc(CCC)cc3)c(F)c2F)cc1.CCCc1ccc(-c2sc(CC)c(F)c2F)cc1.CCOc1ccc(-c2ccc(C)cc2)nc1F.c1ccc(-c2ccc(OC3CCCCC3)cc2)cc1 |
| InChI | InChI=1S/C27H34N2O.C25H28FN.C22H22F2S.C22H23FS.C20H28N2.C18H20O.C15H16F2S.C14H14FNO/c1-3-5-6-7-8-9-19-30-27-21-28-26(20-29-27)25-17-15-24(16-18-25)23-13-11-22(10-4-2)12-14-23;1-3-5-6-8-20-9-13-21(14-10-20)23-17-18-24(27-25(23)26)22-15-11-19(7-4-2)12-16-22;1-3-5-15-7-11-17(12-8-15)21-19(23)20(24)22(25-21)18-13-9-16(6-4-2)10-14-18;1-3-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)22-21(23)15-20(4-2)24-22;1-3-5-6-7-8-10-17-11-13-18(14-12-17)20-16-21-19(9-4-2)15-22-20;1-3-7-15(8-4-1)16-11-13-18(14-12-16)19-17-9-5-2-6-10-17;1-3-5-10-6-8-11(9-7-10)15-14(17)13(16)12(4-2)18-15;1-3-17-13-9-8-12(16-14(13)15)11-6-4-10(2)5-7-11/h11-18,20-21H,3-10,19H2,1-2H3;9-18H,3-8H2,1-2H3;7-14H,3-6H2,1-2H3;7-15H,3-6H2,1-2H3;11-16H,3-10H2,1-2H3;1,3-4,7-8,11-14,17H,2,5-6,9-10H2;6-9H,3-5H2,1-2H3;4-9H,3H2,1-2H3 |
| InChIKey | BAWMHXXUQBNIBU-UHFFFAOYSA-N |
| XLogP | 48.61 |
| TPSA | 105.03 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 182 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2505.50 |
| LogP ≤ 5 | 48.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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