Name: ITIC
Rating: 5 (10 reviews)

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HIT ID:HIT214315250
Cas No:1664293-06-4
常用名:ITIC
IUPAC:2-{2-[(20-{[1-(dicyanomethylidene)-3-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.0^{3,13}.0^{4,11}.0^{6,10}.0^{16,23}.0^{18,22}]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl)methylidene]-3-oxo-2,3-dihydro-1H-inden-1-ylidene}propanedinitrile
IUPAC:2-{2-[(20-{[1-(dicyanomethylidene)-3-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.0^{3,13}.0^{4,11}.0^{6,10}.0^{16,23}.0^{18,22}]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl)methylidene]-3-oxo-2,3-dihydro-1H-inden-1-ylidene}propanedinitrile
InChI key:HQOWCDPFDSRYRO-UHFFFAOYSA-N

分子式:C94H82N4O2S4
分子量:1427.96
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-c1ccc(cc1)C1(c2cc3-c4sc5cc(-[#6]=[#6]6-[#6](=O)-c7ccccc7\[#6]-6=[#6](/C#N)C#N)sc5c4C(c3cc2-c2sc3cc(-[#6]=[#6]4-[#6](=O)-c5ccccc5\[#6]-4=[#6](\C#N)C#N)sc3c12)(c1ccc(-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])cc1)c1ccc(-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])cc1)c1ccc(-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])cc1 |w:49.55,21.21|
SMILES:[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-c1ccc(cc1)C1(c2cc3-c4sc5cc(-[#6]=[#6]6-[#6](=O)-c7ccccc7\[#6]-6=[#6](/C#N)C#N)sc5c4C(c3cc2-c2sc3cc(-[#6]=[#6]4-[#6](=O)-c5ccccc5\[#6]-4=[#6](\C#N)C#N)sc3c12)(c1ccc(-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])cc1)c1ccc(-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])cc1)c1ccc(-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])cc1 |w:49.55,21.21|

ITIC, a non-fullerene acceptor, demonstrates exceptional thermal stability and exhibits a glass-crystal transition at a significantly lower temperature than its high glass transition temperature (Tg) of 180 °C. Furthermore, ITIC, which is an indacenodithienothiophene-based postfullerene electron acceptor, displays a distinct crystallization behavior, differing substantially from that of fullerenes.

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