5-[[5-[5-[5-[4,8-Bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
기본 정보
- CAS
2410661-17-3- 표준 SMILES
CCCCCCc1cc(-c2cc3c(-c4cc(Cl)c(CC(CC)CCCC)s4)c4sc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(-c7ccc(C=C8SC(=S)N(CCCCCC)C8=O)s7)s6)s5)cc4c(-c4cc(Cl)c(CC(CC)CCCC)s4)c3s2)sc1-c1cc(CCCCCC)c(-c2ccc(C=C3SC(=S)N(CCCCCC)C3=O)s2)s1- InChIKey
DSPAOLSPFWIMNK-UHFFFAOYSA-N- 분자식
- C102H126Cl2N2O2S14
- 평균 분자량
- 1,931.9 g/mol
- 단동위원소 질량
- 1,928.5286331
이름 및 식별자
- 우선 이름
- 5-[[5-[5-[5-[4,8-Bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
- IUPAC
- 5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
- 영어명
- BTR-Cl
- 분자식
- C102H126Cl2N2O2S14
- 분자량
- 1931.94
이름 및 동의어
BTR-Cl2410661-17-35,5'-((5'',5'''''-(4,8-Bis(4-chloro-5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b:4,5-b']dithiophene-2,6-diyl)bis(3',3''-dihexyl-[2,2':5',2''-terthiophene]-5'',5-diyl))bis(methanylylidene))bis(3-hexyl-2-thioxothiazolidin-4-one)5,5'-((5'',5'''''-(4,8-Bis(4-chloro-5-(2-ethylhexyl)thiophen-2-yl)benzo-dithiophene-2,6-diyl)bis(3',3''-dihexyl-terthiophene]-diyl))bis(methanylylidene))bis(3-hexyl-2-thioxothiazolidin-4-one)4-Thiazolidinone, 5,5'-[[4,8-bis[4-chloro-5-(2-ethylhexyl)-2-thienyl]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl]bis[(3',3''-dihexyl[2,2':5',2''-terthiophene]-5'',5-diyl)methylidyne]]bis[3-hexyl-2-thioxo-(5Z,5'Z)-5,5'-(((4,8-bis(4-chloro-5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b:4,5-b']dithiophene-2,6-diyl)bis(3',3''-dihexyl-[2,2':5',2''-terthiophene]-5'',5-diyl))bis(methanylylidene))bis(3-hexyl-2-thioxothiazolidin-4-one)
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 42.5
- 극성 표면적
- 438 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 52
- 무거운 원자 수
- 122
- 형식 전하
- 0
- 복잡도
- 3,040
물리화학적 성질
- 밀도
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- 녹는점
- 226 °C, · 226°C, 195°C (Tg)
- 용해도
- 에 용해됨클로로포름, 클로로벤젠
- Absorption
- 580 nm, · λmax 580 nm, 624 nm in film
화학 및 산업
응용 분야
개요BTR-Cl belongs to BTR derivative, which is a small molecule donor with high crystallinity, strong self-assembly, and high mobility. It has the disadvantages of excessive crystallization and inferior film morphology. However, incorporating of the novel PBTz-F in the preparation of photovoltaic devices can improve this shortcoming[1-2].
공급사13 곳
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