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ITIC-DM

ALDRICH/900803

Synonym: IT-2M

CAS Number: 2047352-92-9
Empirical Formula (Hill Notation): C98H90N4O2S4
Molecular Weight: 1484.05
MDL Number: MFCD31707675
Linear Formula: C98H90N4O2S4
Product Type: Chemical
Catalog Number PKG Qty. Price Quantity
45-900803-100MG 100 mg
 $638.00
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assay 99%
description Band gap: 2.16 eV
form solid
InChI 1S/C98H90N4O2S4/c1-9-13-17-21-25-63-29-37-69(38-30-63)97(70-39-31-64(32-40-70)26-22-18-14-10-2)83-53-80-84(54-79(83)93-89(97)95-85(107-93)51-73(105-95)49-81-87(67(55-99)56-100)75-45-59(5)61(7)47-77(75)91(81)103)98(71-41-33-65(34-42-71)27-23-19-15-11-3,72-
InChI key CJZPUZYWUPJTPK-UNAFEMLISA-N
orbital energy HOMO -5.45 eV 
  LUMO -3.29 eV 
Quality Level 100 
SMILES string [s]1c2c([s]c(c2)C=C%14/C(=O)c%15c(cc(c(c%15)C)C)C/%14=C(C#N)C#N)c3c1c4c(cc7c(c4)C(c%10c%11[s]c(cc%11[s]c%107)C=C%12/C(=O)c%13c(cc(c(c%13)C)C)C/%12=C(C#N)C#N)(c9ccc(cc9)CCCCCC)c8ccc(cc8)CCCCCC)C3(c6ccc(cc6)CCCCCC)c5ccc(cc5)CCCCCC
solubility organic solvents: soluble
RIDADR NONH for all modes of transport
WGK Germany WGK 3
Flash Point(F) Not applicable
Flash Point(C) Not applicable
Purity 99%
UNSPSC 12352101

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