ITIC-Cl , CAS No.2253663-81-7

CAS: 2253663-81-7 Cat. No.: I486923 Formula: C₉₄H₇₈Cl₄N₄O₂S₄ Molecular Weight: 1565.72

Synonyms

ITIC-2Cl, 3,9-bis(2-methylene-((3-(1,1-dicyanomethylene)-6,7-dichloro)-indanone))-5,5,11,11-tetrakis(4-hexylphenyl)-dithieno[2,3-d:2′,3′-d′]-s-indaceno[1,2-b:5,6-b′]dithiophene

Storage

Room temperature

Overview

Description

ITCI-CI is a low band acceptor-donor-acceptor molecule with indacenodithieno[3,2‐b]thiophene (IT) as a central donor atom and 2‐(3‐oxo‐2,3‐dihydroinden‐1‐ylidene)malononitrile (IC) as an acceptor end group. It is also a non-fullerene electron acceptor with a push-pull structure that induces an intramolecular charge transfer and extends absorption.ITCI-CI can be mainly used in the fabrication of polymeric solar cells with an efficiency that is less than 11% and excellent thermal stability.ITIC-Cl is a novel non-fullerene acceptor material designed to use in organic photovoltaic devices.ITIC-Cl is a derivative of the ITIC molecule, which is increasingly used to replace fullerene based derivatives for organic solar cells due to significantly improved performances and stability.Compared to ITIC and its other derivatives such as ITIC-F, ITIC-Cl has a narrower bandgap and lower energy levels, and thus will be more suitable to pair with various p-type polymers.ITIC-Cl is readily soluble in most organic solvents used to fabricate organic electronic devices.

Specifications

Synonyms

ITIC-2Cl, 3,9-bis(2-methylene-((3-(1,1-dicyanomethylene)-6,7-dichloro)-indanone))-5,5,11,11-tetrakis(4-hexylphenyl)-dithieno[2,3-d:2′,3′-d′]-s-indaceno[1,2-b:5,6-b′]dithiophene

Storage

Room temperature

Names and Identifiers

Canonical Smiles

CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C6=C(S5)C=C(S6)C=C7C(=C(C#N)C#N)C8=CC(=C(C=C8C7=O)Cl)Cl)C(C9=C4SC1=C9SC(=C1)C=C1C(=C(C#N)C#N)C2=CC(=C(C=C2C1=O)Cl)Cl)(C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC

IUPAC Name

2-[(2E)-5,6-dichloro-2-[[20-[(E)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

InChIKey

CGRWDQBQNINDAH-ZRKFOFFSSA-N

INCHI

1S/C94H78Cl4N4O2S4/c1-5-9-13-17-21-55-25-33-61(34-26-55)93(62-35-27-56(28-36-62)22-18-14-10-6-2)75-45-72-76(46-71(75)89-85(93)91-81(107-89)43-65(105-91)41-73-83(59(51-99)52-100)67-47-77(95)79(97)49-69(67)87(73)103)94(63-37-29-57(30-38-63)23-19-15-11-7-3,64-39-31-58(32-40-64)24-20-16-12-8-4)86-90(72)108-82-44-66(106-92(82)86)42-74-84(60(53-101)54-102)68-48-78(96)80(98)50-70(68)88(74)104/h25-50H,5-24H2,1-4H3/b73-41+,74-42+

Molecular Weight

1565.72

Reaxy-Rn

33386473

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33386473&ln=

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable