C210H187ClF6N10O14S2 — CID 172918242
2-[4-[2-[6-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-pentoxyphenyl)phenyl]-1,5-difluoronaphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;3-[4-[(E)-2-[3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[2,3-difluoro-4-[4-(7-methoxyheptyl)phenyl]phenyl]phenyl]ethenyl]phenoxy]propyl prop-2-enoate;N-[(E)-[5-chloro-6-[2-[4-[2-fluoro-4-[6-[(E)-prop-1-enoxy]hexyl]phenyl]phenyl]ethynyl]-2-(4-hept-5-ynylphenyl)naphthalen-1-yl]methylideneamino]naphthalen-1-amine;N-[(E)-[6-[2-[3-fluoro-4-[4-[5-(oxiran-2-ylmethoxy)pentylsulfanyl]phenyl]phenyl]ethynyl]-2-(4-prop-1-ynylphenyl)naphthalen-1-yl]methylideneamino]-N-phenylaniline (PubChem CID 172918242) has the molecular formula C210H187ClF6N10O14S2 and a molecular weight of 3288.44 g/mol. Its IUPAC name is 2-[4-[2-[6-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-pentoxyphenyl)phenyl]-1,5-difluoronaphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;3-[4-[(E)-2-[3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[2,3-difluoro-4-[4-(7-methoxyheptyl)phenyl]phenyl]phenyl]ethenyl]phenoxy]propyl prop-2-enoate;N-[(E)-[5-chloro-6-[2-[4-[2-fluoro-4-[6-[(E)-prop-1-enoxy]hexyl]phenyl]phenyl]ethynyl]-2-(4-hept-5-ynylphenyl)naphthalen-1-yl]methylideneamino]naphthalen-1-amine;N-[(E)-[6-[2-[3-fluoro-4-[4-[5-(oxiran-2-ylmethoxy)pentylsulfanyl]phenyl]phenyl]ethynyl]-2-(4-prop-1-ynylphenyl)naphthalen-1-yl]methylideneamino]-N-phenylaniline.
| Compound Name | 2-[4-[2-[6-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-pentoxyphenyl)phenyl]-1,5-difluoronaphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;3-[4-[(E)-2-[3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[2,3-difluoro-4-[4-(7-methoxyheptyl)phenyl]phenyl]phenyl]ethenyl]phenoxy]propyl prop-2-enoate;N-[(E)-[5-chloro-6-[2-[4-[2-fluoro-4-[6-[(E)-prop-1-enoxy]hexyl]phenyl]phenyl]ethynyl]-2-(4-hept-5-ynylphenyl)naphthalen-1-yl]methylideneamino]naphthalen-1-amine;N-[(E)-[6-[2-[3-fluoro-4-[4-[5-(oxiran-2-ylmethoxy)pentylsulfanyl]phenyl]phenyl]ethynyl]-2-(4-prop-1-ynylphenyl)naphthalen-1-yl]methylideneamino]-N-phenylaniline |
|---|---|
| PubChem CID | 172918242 |
| Molecular Formula | C210H187ClF6N10O14S2 |
| Molecular Weight | 3288.44 g/mol |
| Exact Mass | 3285.33 |
| IUPAC Name | 2-[4-[2-[6-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-pentoxyphenyl)phenyl]-1,5-difluoronaphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;3-[4-[(E)-2-[3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[2,3-difluoro-4-[4-(7-methoxyheptyl)phenyl]phenyl]phenyl]ethenyl]phenoxy]propyl prop-2-enoate;N-[(E)-[5-chloro-6-[2-[4-[2-fluoro-4-[6-[(E)-prop-1-enoxy]hexyl]phenyl]phenyl]ethynyl]-2-(4-hept-5-ynylphenyl)naphthalen-1-yl]methylideneamino]naphthalen-1-amine;N-[(E)-[6-[2-[3-fluoro-4-[4-[5-(oxiran-2-ylmethoxy)pentylsulfanyl]phenyl]phenyl]ethynyl]-2-(4-prop-1-ynylphenyl)naphthalen-1-yl]methylideneamino]-N-phenylaniline |
| SMILES | C=CC(=O)OCCC(=O)OCCOc1ccc(C#Cc2ccc3c(F)c(-c4ccc(-c5ccc(OCCCCC)cc5)cc4/C=N/Nc4nc5ccccc5s4)ccc3c2F)cc1.C=CC(=O)OCCCOc1ccc(/C=C/c2ccc(-c3ccc(-c4ccc(CCCCCCCOC)cc4)c(F)c3F)c(/C=N/Nc3nc4ccccc4o3)c2)cc1.CC#CCCCCc1ccc(-c2ccc3c(Cl)c(C#Cc4ccc(-c5ccc(CCCCCCO/C=C/C)cc5F)cc4)ccc3c2/C=N/Nc2cccc3ccccc23)cc1.CC#Cc1ccc(-c2ccc3cc(C#Cc4ccc(-c5ccc(SCCCCCOCC6CO6)cc5)c(F)c4)ccc3c2/C=N/N(c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C57H52ClFN2O.C54H45FN2O2S.C51H43F2N3O6S.C48H47F2N3O5/c1-3-5-6-7-10-16-42-22-28-46(29-23-42)49-36-37-53-52(54(49)41-60-61-56-21-15-19-45-18-12-13-20-51(45)56)35-33-48(57(53)58)32-26-43-24-30-47(31-25-43)50-34-27-44(40-55(50)59)17-11-8-9-14-39-62-38-4-2;1-2-12-40-19-23-43(24-20-40)50-32-27-45-35-41(21-30-51(45)53(50)37-56-57(46-13-6-3-7-14-46)47-15-8-4-9-16-47)17-18-42-22-31-52(54(55)36-42)44-25-28-49(29-26-44)60-34-11-5-10-33-58-38-48-39-59-48;1-3-5-8-28-59-40-21-15-35(16-22-40)37-18-23-41(38(32-37)33-54-56-51-55-45-9-6-7-10-46(45)63-51)42-25-26-43-44(50(42)53)24-17-36(49(43)52)14-11-34-12-19-39(20-13-34)60-30-31-62-48(58)27-29-61-47(57)4-2;1-3-45(54)57-31-11-30-56-39-24-19-35(20-25-39)15-16-36-21-26-40(38(32-36)33-51-53-48-52-43-13-8-9-14-44(43)58-48)42-28-27-41(46(49)47(42)50)37-22-17-34(18-23-37)12-7-5-4-6-10-29-55-2/h4,12-13,15,18-25,27-31,33-38,40-41,61H,6-11,14,16-17,39H2,1-2H3;3-4,6-9,13-16,19-32,35-37,48H,5,10-11,33-34,38-39H2,1H3;4,6-7,9-10,12-13,15-26,32-33H,2-3,5,8,27-31H2,1H3,(H,55,56);3,8-9,13-28,32-33H,1,4-7,10-12,29-31H2,2H3,(H,52,53)/b38-4+,60-41+;56-37+;54-33+;16-15+,51-33+ |
| InChIKey | KEGKXBNXTGSXSW-NAIBGDHSSA-N |
| XLogP | 51.50 |
| TPSA | 274.50 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 71 |
| Heavy Atoms | 243 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3288.44 |
| LogP ≤ 5 | 51.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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