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900799

Sigma-Aldrich

ITIC

Synonym(s):

2,2′-[[6,6,12,12-Tetrakis(4-hexylphenyl)-6,12-dihydrodithieno[2,3-d:2′,3′-d′]-s-indaceno[1,2-b:5,6-b′]dithiophene-2,8-diyl]bis[methylidyne(3-oxo-1H-indene-2,1(3H)-diylidene)]]bis[propanedinitrile]

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About This Item

Empirical Formula (Hill Notation):
C94H82N4O2S4
CAS Number:
1664293-06-4
Molecular Weight:
1427.94
MDL number:
MFCD31560654
UNSPSC Code:
12352200
NACRES:
NA.23

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description

Band gap:1.61eV

Quality Level

100

Assay

99%

form

solid

Orbital energy

HOMO -5.5 eV 
LUMO -3.89 eV 

SMILES string

O=C1C2=C(C=CC=C2)C(/C1=C/C3=CC(S4)=C(S3)C5=C4C(C=C(C(C6=CC=C(CCCCCC)C=C6)(C7=CC=C(CCCCCC)C=C7)C8=C9SC%10=C8SC(/C=C%11C(C(C=CC=C%12)=C%12C\%11=O)=C(C#N)C#N)=C%10)C9=C%13)=C%13C5(C%14=CC=C(CCCCCC)C=C%14)C%15=CC=C(CCCCCC)C=C%15)=C(C#N)C#N

InChI

1S/C94H82N4O2S4/c1-5-9-13-17-25-59-33-41-65(42-34-59)93(66-43-35-60(36-44-66)26-18-14-10-6-2)79-53-76-80(54-75(79)89-85(93)91-81(103-89)51-69(101-91)49-77-83(63(55-95)56-96)71-29-21-23-31-73(71)87(77)99)94(67-45-37-61(38-46-67)27-19-15-11-7-3,68-47-39-62(

InChI key

HQOWCDPFDSRYRO-VFZXRLAXSA-N

Related Categories

Application

ITIC is a specific non-fullerene acceptor (NFA) molecule used in Organic Photovoltaics(OPVs). ITIC offers potential advantages over traditional fullerene-based acceptors such as include higher Voc (open-circuit voltage), improved stability and broader absorption properties.

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

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Certificates of Analysis (COA)

Lot/Batch Number
MKCS4854
MKCD4274
MKCQ5294
MKCR8684
MKCP1077

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Yuze Lin et al.
Advanced materials (Deerfield Beach, Fla.), 27(7), 1170-1174 (2015-01-13)
A novel non-fullerene electron acceptor (ITIC) that overcomes some of the shortcomings of fullerene acceptors, for example, weak absorption in the visible spectral region and limited energy-level variability, is designed and synthesized. Fullerene-free polymer solar cells (PSCs) based on the
Wenchao Zhao et al.
Advanced materials (Deerfield Beach, Fla.), 28(23), 4734-4739 (2016-04-12)
A nonfullerene-based polymer solar cell (PSC) that significantly outperforms fullerene-based PSCs with respect to the power-conversion efficiency is demonstrated for the first time. An efficiency of >11%, which is among the top values in the PSC field, and excellent thermal
Yuze Lin et al.
Journal of the American Chemical Society, 138(14), 4955-4961 (2016-03-26)
We develop an efficient fused-ring electron acceptor (ITIC-Th) based on indacenodithieno[3,2-b]thiophene core and thienyl side-chains for organic solar cells (OSCs). Relative to its counterpart with phenyl side-chains (ITIC), ITIC-Th shows lower energy levels (ITIC-Th: HOMO = -5.66 eV, LUMO =

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Progress for High Performance Tandem Organic Solar Cells

Professor Chen (Nankai University, China) and his team explain the strategies behind their recent record-breaking organic solar cells, reaching a power conversion efficiency of 17.3%.

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