NAVIGATION


ITIC-Th

Catalog Number
ACM1889344131
CAS Number
1889344-13-1
Product Name
ITIC-Th
Structure
Category
Organic Field Effect Transistor (OFET) Materials; Organic Solar Cell (OPV) Materials; Synthetic Tools and Reagents
Description
Band gap: 1.73 eV
IUPAC Name
2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(5-hexylthiophen-2-yl)-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 Weight
1452.05
Molecular Formula
C86H74N4O2S8
Canonical SMILES
CCCCCCC1=CC=C(S1)C2(C3=CC4=C(C=C3C5=C2C6=C(S5)C=C(S6)C=C7C(=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(S1)CCCCCC)C1=CC=C(S1)CCCCCC)C1=CC=C(S1)CCCCCC
InChI
InChI=1S/C86H74N4O2S8/c1-5-9-13-17-25-53-33-37-71(93-53)85(72-38-34-54(94-72)26-18-14-10-6-2)67-45-64-68(46-63(67)81-77(85)83-69(99-81)43-57(97-83)41-65-75(51(47-87)48-88)59-29-21-23-31-61(59)79(65)91)86(73-39-35-55(95-73)27-19-15-11-7-3,74-40-36-56(96-74)28-20-16-12-8-4)78-82(64)100-70-44-58(98-84(70)78)42-66-76(52(49-89)50-90)60-30-22-24-32-62(60)80(66)92/h21-24,29-46H,5-20,25-28H2,1-4H3/b65-41-,66-42-
InChI Key
IBMVRGMZLQWAJY-SLZAGEDMSA-N
Storage
room temp
Assay
0.99
Complexity
3020
Covalently-Bonded Unit Count
1
Exact Mass
1450.357747g/mol
Form
solid
Formal Charge
0
Heavy Atom Count
100
Monoisotopic Mass
1450.357747g/mol
Packaging
50, 100 mg in glass bottle
Rotatable Bond Count
26
XLogP3
25.8
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