C160H123F6N11O14S4 — CID 159751558
(E)-3-[4-[2-[4-(3-aminopropoxy)phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-3-thiophen-2-ylprop-2-enenitrile;(E)-3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-3-thiophen-2-ylprop-2-enenitrile;(E)-3-[4-[2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-3-thiophen-2-ylprop-2-enenitrile;(E)-2-isocyano-3-[4-[2-(4-methoxyphenyl)-1-phenyl-2-[4-(piperidin-4-ylmethoxy)phenyl]ethenyl]phenyl]-3-thiophen-2-ylprop-2-enenitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159751558) has the molecular formula C160H123F6N11O14S4 and a molecular weight of 2666.06 g/mol. Its IUPAC name is (E)-3-[4-[2-[4-(3-aminopropoxy)phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-3-thiophen-2-ylprop-2-enenitrile;(E)-3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-3-thiophen-2-ylprop-2-enenitrile;(E)-3-[4-[2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-3-thiophen-2-ylprop-2-enenitrile;(E)-2-isocyano-3-[4-[2-(4-methoxyphenyl)-1-phenyl-2-[4-(piperidin-4-ylmethoxy)phenyl]ethenyl]phenyl]-3-thiophen-2-ylprop-2-enenitrile;bis(2,2,2-trifluoroacetic acid).
| Compound Name | (E)-3-[4-[2-[4-(3-aminopropoxy)phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-3-thiophen-2-ylprop-2-enenitrile;(E)-3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-3-thiophen-2-ylprop-2-enenitrile;(E)-3-[4-[2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-3-thiophen-2-ylprop-2-enenitrile;(E)-2-isocyano-3-[4-[2-(4-methoxyphenyl)-1-phenyl-2-[4-(piperidin-4-ylmethoxy)phenyl]ethenyl]phenyl]-3-thiophen-2-ylprop-2-enenitrile;bis(2,2,2-trifluoroacetic acid) |
|---|---|
| PubChem CID | 159751558 |
| Molecular Formula | C160H123F6N11O14S4 |
| Molecular Weight | 2666.06 g/mol |
| Exact Mass | 2663.80 |
| IUPAC Name | (E)-3-[4-[2-[4-(3-aminopropoxy)phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-3-thiophen-2-ylprop-2-enenitrile;(E)-3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-3-thiophen-2-ylprop-2-enenitrile;(E)-3-[4-[2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-3-thiophen-2-ylprop-2-enenitrile;(E)-2-isocyano-3-[4-[2-(4-methoxyphenyl)-1-phenyl-2-[4-(piperidin-4-ylmethoxy)phenyl]ethenyl]phenyl]-3-thiophen-2-ylprop-2-enenitrile;bis(2,2,2-trifluoroacetic acid) |
| SMILES | O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]#[N+]/C(C#N)=C(\c1ccc(C(=C(c2ccc(O)cc2)c2ccc(OC)cc2)c2ccccc2)cc1)c1cccs1.[C-]#[N+]/C(C#N)=C(\c1ccc(C(=C(c2ccc(OC)cc2)c2ccc(OCC3CCNCC3)cc2)c2ccccc2)cc1)c1cccs1.[C-]#[N+]/C(C#N)=C(\c1ccc(C(=C(c2ccc(OC)cc2)c2ccc(OCCCN)cc2)c2ccccc2)cc1)c1cccs1.[C-]#[N+]/C(C#N)=C(\c1ccc(C(=C(c2ccc(OC)cc2)c2ccc(OCCCN3C(=O)C=CC3=O)cc2)c2ccccc2)cc1)c1cccs1 |
| InChI | InChI=1S/C42H31N3O4S.C41H35N3O2S.C38H31N3O2S.C35H24N2O2S.2C2HF3O2/c1-44-36(28-43)42(37-10-6-27-50-37)33-13-11-30(12-14-33)40(29-8-4-3-5-9-29)41(31-15-19-34(48-2)20-16-31)32-17-21-35(22-18-32)49-26-7-25-45-38(46)23-24-39(45)47;1-43-37(27-42)41(38-9-6-26-47-38)34-12-10-31(11-13-34)39(30-7-4-3-5-8-30)40(32-14-18-35(45-2)19-15-32)33-16-20-36(21-17-33)46-28-29-22-24-44-25-23-29;1-41-34(26-40)38(35-10-6-25-44-35)31-13-11-28(12-14-31)36(27-8-4-3-5-9-27)37(29-15-19-32(42-2)20-16-29)30-17-21-33(22-18-30)43-24-7-23-39;1-37-31(23-36)35(32-9-6-22-40-32)28-12-10-25(11-13-28)33(24-7-4-3-5-8-24)34(26-14-18-29(38)19-15-26)27-16-20-30(39-2)21-17-27;2*3-2(4,5)1(6)7/h3-6,8-24,27H,7,25-26H2,2H3;3-21,26,29,44H,22-25,28H2,2H3;3-6,8-22,25H,7,23-24,39H2,2H3;3-22,38H,2H3;2*(H,6,7)/b41-40?,42-36+;40-39?,41-37+;37-36?,38-34+;34-33?,35-31+;; |
| InChIKey | JAVXDVYPTCUEKH-VUXKLVAVSA-N |
| XLogP | 36.64 |
| TPSA | 347.47 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 195 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2666.06 |
| LogP ≤ 5 | 36.64 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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