Dataset

2-(4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,3-dioxolan-2-yl)-3-((E)-2-(3-((E)-2-(3-((E)-2-(3-methylquinoxalin-2-yl)vinyl)quinoxalin-2-yl)vinyl)quinoxalin-2-yl)vinyl)quinoxaline

This dataset contains experimental data from a sample (2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,3-dioxolan-2-yl]-3-[(E)-2-[3-[(E)-2-[3-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]quinoxalin-2-yl]ethenyl]quinoxalin-2-yl]ethenyl]quinoxaline, InChI=1S/C51H31F17N8O2/c1-26-28(70-30-11-3-2-10-29(30)69-26)18-19-37-38(72-32-13-5-4-12-31(32)71-37)20-21-39-40(74-34-15-7-6-14-33(34)73-39)22-23-41-42(76-36-17-9-8-16-35(36)75-41)43-77-25-27(78-43)24-44(52,53)45(54,55)46(56,57)47(58,59)48(60,61)49(62,63)50(64,65)51(66,67)68/h2-23,27,43H,24-25H2,1H3/b19-18+,21-20+,23-22+).

Chemical Info

molecular Image
InChI InChI=1S/C51H31F17N8O2/c1-26-28(70-30-11-3-2-10-29(30)69-26)18-19-37-38(72-32-13-5-4-12-31(32)71-37)20-21-39-40(74-34-15-7-6-14-33(34)73-39)22-23-41-42(76-36-17-9-8-16-35(36)75-41)43-77-25-27(78-43)24-44(52,53)45(54,55)46(56,57)47(58,59)48(60,61)49(62,63)50(64,65)51(66,67)68/h2-23,27,43H,24-25H2,1H3/b19-18+,21-20+,23-22+
SMILES Cc1nc2ccccc2nc1/C=C/c1nc2ccccc2nc1/C=C/c1nc2ccccc2nc1/C=C/c1nc2ccccc2nc1C1OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1
InChI Key ANWLPJOJNNVQHN-UPXLXJCHSA-N
Molecular Formula C51H31F17N8O2
Exact Mass 1110.829 g/mol

Data and Resources

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Metadata Information

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Author Klein, Jérôme
Maintainer chemotion.net
Language en
MetadataCreated 2022-10-06T14:10:10.035612
MetadataModified 2022-10-06T14:10:10.035616
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