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FBR

ALDRICH/900854

Synonym: 5,5′-[(9,9-Dioctyl-9H-fluorene-2,7-diyl)bis(2,1,3-benzothiadiazole-7,4-diylmethylidyne)]bis[3-ethyl-2-thioxo-4-thiazolidinone]

CAS Number: 1644381-95-2
Empirical Formula (Hill Notation): C53H56N6O2S6
Molecular Weight: 1001.44
MDL Number: MFCD31619165
Linear Formula: C53H56N6O2S6
Product Type: Chemical
Catalog Number PKG Qty. Price Quantity
45-900854-100MG 100 mg
 $745.00
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assay ≥97%
description Band gap: 1.59 eV
form solid
InChI 1S/C53H56N6O2S6/c1-5-9-11-13-15-17-27-53(28-18-16-14-12-10-6-2)41-29-33(37-23-21-35(45-47(37)56-66-54-45)31-43-49(60)58(7-3)51(62)64-43)19-25-39(41)40-26-20-34(30-42(40)53)38-24-22-36(46-48(38)57-67-55-46)32-44-50(61)59(8-4)52(63)65-44/h19-26,29-32H,5-18,
InChI key OLBOENQKGKQCJD-XOTMQJHLSA-N
orbital energy HOMO -5.61 eV 
  LUMO -4.02 eV 
Quality Level 100 
SMILES string S1C(=C/c2c3n[s]nc3c(cc2)c4cc5c(cc4)c6c(cc(cc6)c7c8n[s]nc8c(cc7)C=C9/SC(=S)N(C/9=O)CC)C5(CCCCCCCC)CCCCCCCC)C(=O)N(C1=S)CC
solubility chlorobenzene: soluble
  chloroform: soluble
  dichlorobenzene: soluble
RIDADR NONH for all modes of transport
WGK Germany WGK 3
Flash Point(F) Not applicable
Flash Point(C) Not applicable
Purity ≥97%
UNSPSC 12352101

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