Products for Research Use Only
RegisterLogin

ITIC

CAT: 0804-HY-125830-01Size: 5 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0804-HY-125830-01Size:5 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
Description
ITIC, non-fullerene acceptor, is an indacenodithienothiophene-based postfullerene electron acceptor, crystallizes in a profoundly different way as compared to fullerenes. ITIC has a superior thermal stability and undergoes a glass-crystal transition considerably below its high Tg of 180 °C.
CAS Number
1664293-06-4
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Biochemical Assay Reagents
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/itic.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=CC=CC=C1C/2=C(C#N)\C#N)C2=C/C3=CC(SC4=C5C(C6=CC=C(CCCCCC)C=C6)(C7=CC=C(CCCCCC)C=C7)C8=C4C=C(C(C9=CC=C(CCCCCC)C=C9)(C%10=CC=C(CCCCCC)C=C%10)C%11=C%12SC%13=C%11SC(/C=C%14\C(C%15=CC=CC=C%15C%14=O)=C(C#N)\C#N)=C%13)C%12=C8)=C5S3
Molecular Formula
C94H82N4O2S4
Molecular Weight
1427.94
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Yu L, et al. Diffusion-Limited Crystallization: A Rationale for the Thermal Stability of Non-Fullerene Solar Cells. ACS Appl Mater Interfaces. 2019 Jun 19;11 (24) :21766-21774.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

CID 126843541
CAS Number1664293-06-4
PubChem CID126843541
IUPAC Name2-[(2Z)-2-[[20-[[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
Molecular FormulaC94H82N4O2S4
Molecular Weight1427.9
XLogP27.5
Topological Polar Surface Area242
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count26
Heavy Atom Count104
Formal Charge0
Complexity3040
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C6=C(S5)C=C(S6)/C=C\7/C(=C(C#N)C#N)C8=CC=CC=C8C7=O)C(C9=C4SC1=C9SC(=C1)C=C1C(=C(C#N)C#N)C2=CC=CC=C2C1=O)(C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC
InChI
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(40-48-68)28-20-16-12-8-4)86-90(76)104-82-52-70(102-92(82)86)50-78-84(64(57-97)58-98)72-30-22-24-32-74(72)88(78)100/h21-24,29-54H,5-20,25-28H2,1-4H3/b77-49-,78-50?
InChIKey
HQOWCDPFDSRYRO-CDKVKFQUSA-N
Chemical Structure
2D Structure
2D structure of CID 126843541
CAS: 1664293-06-4
CID: 126843541
Formula: C94H82N4O2S4
MW: 1427.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1427.9
XLogP327.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count26
Exact Mass1427.53541740
Monoisotopic Mass1426.53206257
Topological Polar Surface Area242 Ų
Heavy Atom Count104
Formal Charge0
Complexity3040
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
HY-163669ITI-333
HY-12501A-01ITI-214
HY-12501-01ITI-214 (free base)

Alternative Products

CatalogName
T19386ITIC
T19385-01ITIC-4F
A18483-1ITIC 1mg
A18483-50ITIC 50mg
A18483-25ITIC 25mg
A18483-10ITIC 10mg
A18483-5ITIC 5mg
A18480-25ITIC-4F 25mg
A18480-100ITIC-4F 100mg
A18480-10ITIC-4F 10mg

Popular Products