70446-32-1
3-ETHYL-2-[(E)-2-(3-((E)-2-[3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2-PHENYL-1-CYCLOPENTEN-1-YL)ETHENYL]-1,3-BENZOTHIAZOL-3-IUM IODIDE
Name
3-ETHYL-2-[(E)-2-(3-((E)-2-[3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2-PHENYL-1-CYCLOPENTEN-1-YL)ETHENYL]-1,3-BENZOTHIAZOL-3-IUM IODIDE
pro_formula
C33 H31 N2 S2 . I
pro_molWeight
646.654
1Identification
【Name】
3-ETHYL-2-[(E)-2-(3-((E)-2-[3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2-PHENYL-1-CYCLOPENTEN-1-YL)ETHENYL]-1,3-BENZOTHIAZOL-3-IUM IODIDE
【CAS】
【MDL】
MFCD07433793
【中文同义词】
【EnglishSynonyms】
【pro_formula】
C33 H31 N2 S2 . I
【pro_molWeight】
646.654
【Inchi】
InChI=1S/C33H31N2S2.HI/c1-3-34-27-14-8-10-16-29(27)36-31(34)22-20-25-18-19-26(33(25)24-12-6-5-7-13-24)21-23-32-35(4-2)28-15-9-11-17-30(28)37-32;/h5-17,20-23H,3-4,18-19H2,1-2H3;1H/q+1;/p-1
【InChIKey】
InChIKey=HKQYMSHXTBOAOL-UHFFFAOYSA-M
【SMILES】
CC[n+]1c2ccccc2sc1/C=C/C3=C(/C(=C/C=C\4/N(c5ccccc5S4)CC)/CC3)c6ccccc6.[I-]
【MOL File】
2ChemicalProperties
【ComputedProperties】
pro_donors:0
pro_acceptors:2
XLogP3:8.0
Bulk/Fine:F
3MaterialMSDS
4CMLFile
3-ETHYL-2-[(E)-2-(3-((E)-2-[3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2-PHENYL-1-CYCLOPENTEN-1-YL)ETHENYL]-1,3-BENZOTHIAZOL-3-IUM IODIDE.cml
quick_release
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