C217H226Br8Cl4O22 — CID 159976279
1,3-dibromo-2-[3-[2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenoxy]propoxy]-5-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]benzene;1,3-dichloro-5-[1-(3,5-dichloro-4-pent-4-enoxyphenyl)-1-phenylethyl]-2-pent-4-enoxybenzene;bis(1-prop-2-enoxy-4-[[4-[3-[4-[(4-prop-2-enoxyphenyl)methyl]phenoxy]propoxy]phenyl]methyl]benzene);bis(1-prop-2-enoxy-4-[2-[4-[3-[4-[2-(4-prop-2-enoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]benzene) (PubChem CID 159976279) has the molecular formula C217H226Br8Cl4O22 and a molecular weight of 3967.22 g/mol. Its IUPAC name is 1,3-dibromo-2-[3-[2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenoxy]propoxy]-5-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]benzene;1,3-dichloro-5-[1-(3,5-dichloro-4-pent-4-enoxyphenyl)-1-phenylethyl]-2-pent-4-enoxybenzene;bis(1-prop-2-enoxy-4-[[4-[3-[4-[(4-prop-2-enoxyphenyl)methyl]phenoxy]propoxy]phenyl]methyl]benzene);bis(1-prop-2-enoxy-4-[2-[4-[3-[4-[2-(4-prop-2-enoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]benzene).
| Compound Name | 1,3-dibromo-2-[3-[2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenoxy]propoxy]-5-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]benzene;1,3-dichloro-5-[1-(3,5-dichloro-4-pent-4-enoxyphenyl)-1-phenylethyl]-2-pent-4-enoxybenzene;bis(1-prop-2-enoxy-4-[[4-[3-[4-[(4-prop-2-enoxyphenyl)methyl]phenoxy]propoxy]phenyl]methyl]benzene);bis(1-prop-2-enoxy-4-[2-[4-[3-[4-[2-(4-prop-2-enoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]benzene) |
|---|---|
| PubChem CID | 159976279 |
| Molecular Formula | C217H226Br8Cl4O22 |
| Molecular Weight | 3967.22 g/mol |
| Exact Mass | 3954.88 |
| IUPAC Name | 1,3-dibromo-2-[3-[2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenoxy]propoxy]-5-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]benzene;1,3-dichloro-5-[1-(3,5-dichloro-4-pent-4-enoxyphenyl)-1-phenylethyl]-2-pent-4-enoxybenzene;bis(1-prop-2-enoxy-4-[[4-[3-[4-[(4-prop-2-enoxyphenyl)methyl]phenoxy]propoxy]phenyl]methyl]benzene);bis(1-prop-2-enoxy-4-[2-[4-[3-[4-[2-(4-prop-2-enoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]benzene) |
| SMILES | C=CCCCOc1c(Cl)cc(C(C)(c2ccccc2)c2cc(Cl)c(OCCCC=C)c(Cl)c2)cc1Cl.C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCCOc3c(Br)cc(C(C)(C)c4cc(Br)c(OCC=C)c(Br)c4)cc3Br)c(Br)c2)cc1Br.C=CCOc1ccc(C(C)(C)c2ccc(OCCCOc3ccc(C(C)(C)c4ccc(OCC=C)cc4)cc3)cc2)cc1.C=CCOc1ccc(C(C)(C)c2ccc(OCCCOc3ccc(C(C)(C)c4ccc(OCC=C)cc4)cc3)cc2)cc1.C=CCOc1ccc(Cc2ccc(OCCCOc3ccc(Cc4ccc(OCC=C)cc4)cc3)cc2)cc1.C=CCOc1ccc(Cc2ccc(OCCCOc3ccc(Cc4ccc(OCC=C)cc4)cc3)cc2)cc1 |
| InChI | InChI=1S/C39H36Br8O4.2C39H44O4.2C35H36O4.C30H30Cl4O2/c1-7-10-48-34-26(40)14-22(15-27(34)41)38(3,4)24-18-30(44)36(31(45)19-24)50-12-9-13-51-37-32(46)20-25(21-33(37)47)39(5,6)23-16-28(42)35(29(43)17-23)49-11-8-2;2*1-7-26-40-34-18-10-30(11-19-34)38(3,4)32-14-22-36(23-15-32)42-28-9-29-43-37-24-16-33(17-25-37)39(5,6)31-12-20-35(21-13-31)41-27-8-2;2*1-3-22-36-32-14-6-28(7-15-32)26-30-10-18-34(19-11-30)38-24-5-25-39-35-20-12-31(13-21-35)27-29-8-16-33(17-9-29)37-23-4-2;1-4-6-11-15-35-28-24(31)17-22(18-25(28)32)30(3,21-13-9-8-10-14-21)23-19-26(33)29(27(34)20-23)36-16-12-7-5-2/h7-8,14-21H,1-2,9-13H2,3-6H3;2*7-8,10-25H,1-2,9,26-29H2,3-6H3;2*3-4,6-21H,1-2,5,22-27H2;4-5,8-10,13-14,17-20H,1-2,6-7,11-12,15-16H2,3H3 |
| InChIKey | OFEWQSSILPZJSR-UHFFFAOYSA-N |
| XLogP | 60.08 |
| TPSA | 203.06 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 93 |
| Heavy Atoms | 251 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3967.22 |
| LogP ≤ 5 | 60.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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