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900854

Sigma-Aldrich

FBR

Synonym(s):

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]

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About This Item

Empirical Formula (Hill Notation):
C53H56N6O2S6
CAS Number:
1644381-95-2
Molecular Weight:
1001.44
MDL number:
MFCD31619165
UNSPSC Code:
12352101
NACRES:
NA.23

description

Band gap: 1.59 eV

Quality Level

100

assay

≥97%

form

solid

solubility

chlorobenzene: soluble
chloroform: soluble
dichlorobenzene: soluble

orbital energy

HOMO -5.61 eV 
LUMO -4.02 eV 

SMILES string

S1\C(=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

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

Related Categories

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

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Certificates of Analysis (COA)

Lot/Batch Number
MKCF4361

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