기본 정보
- CAS
330561-17-6- 표준 SMILES
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccccc3Br)c3cc(C)ccc32)S1- InChIKey
VOOPRTYAFKEFQM-UHFFFAOYSA-N- 분자식
- C28H26BrNO5S3
- 평균 분자량
- 632.6 g/mol
- 단동위원소 질량
- 631.01565
이름 및 식별자
- 우선 이름
- Diethyl 2-[1-(2-bromobenzoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- IUPAC
- diethyl 2-[1-(2-bromobenzoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- 영어명
- diethyl 2-(1-(2-bromobenzoyl)-2,2,7-trimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate
- 분자식
- C28H26BrNO5S3
- 분자량
- 632.61
이름 및 동의어
diethyl 2-(1-(2-bromobenzoyl)-2,2,7-trimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylateSTK789014AKOS000616524diethyl 2-[1-(2-bromobenzoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylateST50220485AG-690/40135779diethyl 2-(1-(2-bromobenzoyl)-2,2,7-trimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylatediethyl 2-[1-(2-bromobenzoyl)-2,2,7-trimethyl-3-sulfanylidene-2,3-dihydroquinolin-4(1H)-ylidene]-2H-1,3-dithiole-4,5-dicarboxylatediethyl 2-{1-[(2-bromophenyl)carbonyl]-2,2,7-trimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene}-1,3-dithiole-4,5-dicarboxylateethyl 2-{1-[(2-bromophenyl)carbonyl]-2,2,7-trimethyl-3-thioxo(4-1,2-dihydroqui nolylidene)}-5-(ethoxycarbonyl)-1,3-dithiolene-4-carboxylate1,3-Dithiole-4,5-dicarboxylic acid, 2-[1-(2-bromobenzoyl)-2,3-dihydro-2,2,7-trimethyl-3-thioxo-4(1H)-quinolinylidene]-, 4,5-diethyl ester
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- 6.8
- 극성 표면적
- 156 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 1,040
물리화학적 성질
- 끓는 점
- 692 · 692.0±65.0 °C(Predicted)
- 밀도
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -2.34 · -2.34±0.40(Predicted)
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