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8TF

Summary
Name:2,4-bis[(E)-(1-ethyl-3,3-dimethyl-indol-2-ylidene)methyl]cyclobutane-1,3-dione
Synonyms:Dye with squaraine-scaffold
Formula:C30 H34 N2 O2
Formal charge:0
Formula weight:454.603 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72,4-bis[(~{E})-(1-ethyl-3,3-dimethyl-indol-2-ylidene)methyl]cyclobutane-1,3-dione

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C30H34N2O2/c1-7-31-23-15-11-9-13-21(23)29(3,4)25(31)17-19-27(33)20(28(19)34)18-26-30(5,6)22-14-10-12-16-24(22)32(26)8-2/h9-20H,7-8H2,1-6H3/b25-17+,26-18+/t19-,20-
InChIKeyInChI1.06RFXRJJSGFNDERY-FAKNRSBRSA-N
SMILES_CANONICALCACTVS3.385CCN\1c2ccccc2C(C)(C)C\1=C\[C@@H]3C(=O)[C@@H](\C=C/4N(CC)c5ccccc5C/4(C)C)C3=O
SMILESCACTVS3.385CCN1c2ccccc2C(C)(C)C1=C[CH]3C(=O)[CH](C=C4N(CC)c5ccccc5C4(C)C)C3=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN1/C(=C/C2C(=O)C(C2=O)/C=C\3/N(c4c(cccc4)C3(C)C)CC)/C(c5c1cccc5)(C)C
SMILESOpenEye OEToolkits2.0.7CCN1c2ccccc2C(C1=CC3C(=O)C(C3=O)C=C4C(c5ccccc5N4CC)(C)C)(C)C

223790

PDB entries from 2024-08-14

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