ITIC-DM

Description	Band gap: 2.16 eV
IUPAC Name	2-[(2Z)-2-[[20-[(E)-[1-(dicyanomethylidene)-5,6-dimethyl-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]-5,6-dimethyl-3-oxoinden-1-ylidene]propanedinitrile
Molecular Weight	1484.1g/mol
Molecular Formula	C98H90N4O2S4
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=C(C7=O)C=C(C(=C8)C)C)C(C9=C4SC1=C9SC(=C1)C=C1C(=C(C#N)C#N)C2=C(C1=O)C=C(C(=C2)C)C)(C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC
InChI	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)27-23-19-15-11-3,72-43-35-66(36-44-72)28-24-20-16-12-4)90-94(80)108-86-52-74(106-96(86)90)50-82-88(68(57-101)58-102)76-46-60(6)62(8)48-78(76)92(82)104/h29-54H,9-28H2,1-8H3/b81-49-,82-50+
InChI Key	CJZPUZYWUPJTPK-ZEWDYYMYSA-N
Storage	room temp
Assay	0.99
Form	solid
Orbital Energy	HOMO -5.45 eV
Quality Level	100