C298H420O18S6 — CID 159384375
2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2,8-bis(decylsulfanyl)-3,7-dimethyldibenzofuran;2,8-didecoxy-3,7-dimethyldibenzofuran;2,8-didecyl-3,7-dimethyldibenzofuran;3,7-dimethyl-2,8-bis(octylsulfanyl)dibenzofuran;3,7-dimethyl-2,8-bis(pentylsulfanyl)dibenzofuran;3,7-dimethyl-2,8-dioctoxydibenzofuran;3,7-dimethyl-2,8-dioctyldibenzofuran;3,7-dimethyl-2,8-dipentoxydibenzofuran;3,7-dimethyl-2,8-dipentyldibenzofuran (PubChem CID 159384375) has the molecular formula C298H420O18S6 and a molecular weight of 4483.02 g/mol. Its IUPAC name is 2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2,8-bis(decylsulfanyl)-3,7-dimethyldibenzofuran;2,8-didecoxy-3,7-dimethyldibenzofuran;2,8-didecyl-3,7-dimethyldibenzofuran;3,7-dimethyl-2,8-bis(octylsulfanyl)dibenzofuran;3,7-dimethyl-2,8-bis(pentylsulfanyl)dibenzofuran;3,7-dimethyl-2,8-dioctoxydibenzofuran;3,7-dimethyl-2,8-dioctyldibenzofuran;3,7-dimethyl-2,8-dipentoxydibenzofuran;3,7-dimethyl-2,8-dipentyldibenzofuran.
| Compound Name | 2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2,8-bis(decylsulfanyl)-3,7-dimethyldibenzofuran;2,8-didecoxy-3,7-dimethyldibenzofuran;2,8-didecyl-3,7-dimethyldibenzofuran;3,7-dimethyl-2,8-bis(octylsulfanyl)dibenzofuran;3,7-dimethyl-2,8-bis(pentylsulfanyl)dibenzofuran;3,7-dimethyl-2,8-dioctoxydibenzofuran;3,7-dimethyl-2,8-dioctyldibenzofuran;3,7-dimethyl-2,8-dipentoxydibenzofuran;3,7-dimethyl-2,8-dipentyldibenzofuran |
|---|---|
| PubChem CID | 159384375 |
| Molecular Formula | C298H420O18S6 |
| Molecular Weight | 4483.02 g/mol |
| Exact Mass | 4479.03 |
| IUPAC Name | 2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2,8-bis(decylsulfanyl)-3,7-dimethyldibenzofuran;2,8-didecoxy-3,7-dimethyldibenzofuran;2,8-didecyl-3,7-dimethyldibenzofuran;3,7-dimethyl-2,8-bis(octylsulfanyl)dibenzofuran;3,7-dimethyl-2,8-bis(pentylsulfanyl)dibenzofuran;3,7-dimethyl-2,8-dioctoxydibenzofuran;3,7-dimethyl-2,8-dioctyldibenzofuran;3,7-dimethyl-2,8-dipentoxydibenzofuran;3,7-dimethyl-2,8-dipentyldibenzofuran |
| SMILES | CCCCCCCCCCOc1cc2c(cc1C)oc1cc(C)c(OCCCCCCCCCC)cc12.CCCCCCCCCCSc1cc2c(cc1C)oc1cc(C)c(SCCCCCCCCCC)cc12.CCCCCCCCCCc1cc2c(cc1C)oc1cc(C)c(CCCCCCCCCC)cc12.CCCCCCCCOc1cc2c(cc1C)oc1cc(C)c(OCCCCCCCC)cc12.CCCCCCCCSc1cc2c(cc1C)oc1cc(C)c(SCCCCCCCC)cc12.CCCCCCCCc1cc2c(cc1C)oc1cc(C)c(CCCCCCCC)cc12.CCCCCOc1cc2c(cc1C)oc1cc(C)c(OCCCCC)cc12.CCCCCSc1cc2c(cc1C)oc1cc(C)c(SCCCCC)cc12.CCCCCc1cc2c(cc1C)oc1cc(C)c(CCCCC)cc12.CCCCc1ccc(Oc2cc3c(cc2C)oc2cc(C)c(Oc4ccc(CCCC)cc4)cc23)cc1 |
| InChI | InChI=1S/C34H36O3.C34H52O3.C34H52OS2.C34H52O.C30H44O3.C30H44OS2.C30H44O.C24H32O3.C24H32OS2.C24H32O/c1-5-7-9-25-11-15-27(16-12-25)35-31-21-29-30-22-32(24(4)20-34(30)37-33(29)19-23(31)3)36-28-17-13-26(14-18-28)10-8-6-2;1-5-7-9-11-13-15-17-19-21-35-31-25-29-30-26-32(36-22-20-18-16-14-12-10-8-6-2)28(4)24-34(30)37-33(29)23-27(31)3;1-5-7-9-11-13-15-17-19-21-36-33-25-29-30-26-34(37-22-20-18-16-14-12-10-8-6-2)28(4)24-32(30)35-31(29)23-27(33)3;1-5-7-9-11-13-15-17-19-21-29-25-31-32-26-30(22-20-18-16-14-12-10-8-6-2)28(4)24-34(32)35-33(31)23-27(29)3;1-5-7-9-11-13-15-17-31-27-21-25-26-22-28(32-18-16-14-12-10-8-6-2)24(4)20-30(26)33-29(25)19-23(27)3;1-5-7-9-11-13-15-17-32-29-21-25-26-22-30(33-18-16-14-12-10-8-6-2)24(4)20-28(26)31-27(25)19-23(29)3;1-5-7-9-11-13-15-17-25-21-27-28-22-26(18-16-14-12-10-8-6-2)24(4)20-30(28)31-29(27)19-23(25)3;1-5-7-9-11-25-21-15-19-20-16-22(26-12-10-8-6-2)18(4)14-24(20)27-23(19)13-17(21)3;1-5-7-9-11-26-23-15-19-20-16-24(27-12-10-8-6-2)18(4)14-22(20)25-21(19)13-17(23)3;1-5-7-9-11-19-15-21-22-16-20(12-10-8-6-2)18(4)14-24(22)25-23(21)13-17(19)3/h11-22H,5-10H2,1-4H3;2*23-26H,5-22H2,1-4H3;23-26H,5-22H2,1-4H3;2*19-22H,5-18H2,1-4H3;19-22H,5-18H2,1-4H3;2*13-16H,5-12H2,1-4H3;13-16H,5-12H2,1-4H3 |
| InChIKey | LLHSTFFJUMJPCB-UHFFFAOYSA-N |
| XLogP | 100.53 |
| TPSA | 205.24 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 142 |
| Heavy Atoms | 322 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4483.02 |
| LogP ≤ 5 | 100.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|