C171H138N2O17S21 — CID 167646587
[2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate;2-[[3-(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanyl-2,2-bis[(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate (PubChem CID 167646587) has the molecular formula C171H138N2O17S21 and a molecular weight of 3166.39 g/mol. Its IUPAC name is [2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate;2-[[3-(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanyl-2,2-bis[(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate.
| Compound Name | [2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate;2-[[3-(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanyl-2,2-bis[(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate |
|---|---|
| PubChem CID | 167646587 |
| Molecular Formula | C171H138N2O17S21 |
| Molecular Weight | 3166.39 g/mol |
| Exact Mass | 3162.41 |
| IUPAC Name | [2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate;2-[[3-(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanyl-2,2-bis[(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate |
| SMILES | C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.C=CC(=O)OCCNC(=O)OCC(CSc1ccccc1Sc1cccc2c1sc1ccccc12)(CSc1ccccc1Sc1cccc2c1sc1ccccc12)CSc1ccccc1Sc1cccc2c1sc1ccccc12 |
| InChI | InChI=1S/C65H49NO4S9.C54H46O7S6.C52H43NO6S6/c1-2-60(67)69-37-36-66-64(68)70-38-65(39-71-51-27-9-12-30-54(51)74-57-33-15-21-45-42-18-3-6-24-48(42)77-61(45)57,40-72-52-28-10-13-31-55(52)75-58-34-16-22-46-43-19-4-7-25-49(43)78-62(46)58)41-73-53-29-11-14-32-56(53)76-59-35-17-23-47-44-20-5-8-26-50(44)79-63(47)59;1-4-47(55)58-28-53(6-3,29-59-48(56)5-2)30-60-52(57)61-31-54(32-62-44-25-13-19-38-35-16-7-10-22-41(35)65-49(38)44,33-63-45-26-14-20-39-36-17-8-11-23-42(36)66-50(39)45)34-64-46-27-15-21-40-37-18-9-12-24-43(37)67-51(40)46;1-4-45(54)57-27-51(3,28-58-46(55)5-2)53-50(56)59-29-52(30-60-42-24-12-18-36-33-15-6-9-21-39(33)63-47(36)42,31-61-43-25-13-19-37-34-16-7-10-22-40(34)64-48(37)43)32-62-44-26-14-20-38-35-17-8-11-23-41(35)65-49(38)44/h2-35H,1,36-41H2,(H,66,68);4-5,7-27H,1-2,6,28-34H2,3H3;4-26H,1-2,27-32H2,3H3,(H,53,56) |
| InChIKey | PYPQVNCNTFBWLQ-UHFFFAOYSA-N |
| XLogP | 50.22 |
| TPSA | 243.69 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 59 |
| Heavy Atoms | 211 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3166.39 |
| LogP ≤ 5 | 50.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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