기본 정보
- CAS
331973-85-4- 표준 SMILES
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccccc3-c3ccccc3)c3c(C)cccc32)S1- InChIKey
AJQKRSDDUKVROW-UHFFFAOYSA-N- 분자식
- C32H27NO5S3
- 평균 분자량
- 601.8 g/mol
이름 및 식별자
- 우선 이름
- Dimethyl 2-[2,2,8-trimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- IUPAC
- dimethyl 2-[2,2,8-trimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- 영어명
- dimethyl 2-(1-([1,1'-biphenyl]-2-ylcarbonyl)-2,2,8-trimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylate
- 분자식
- C32H27NO5S3
- 분자량
- 601.76
이름 및 동의어
5722-57-6AG-690/11838266dimethyl 2-(1-([1,1'-biphenyl]-2-ylcarbonyl)-2,2,8-trimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylatedimethyl 2-[2,2,8-trimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylateDTXSID20389440STL412456AKOS025255446dimethyl 2-(1-([1,1'-biphenyl]-2-carbonyl)-2,2,8-trimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylateDimethyl 2-[1-([1,1'-biphenyl]-2-carbonyl)-2,2,8-trimethyl-3-sulfanylidene-2,3-dihydroquinolin-4(1H)-ylidene]-2H-1,3-dithiole-4,5-dicarboxylatedimethyl 2-[1-(biphenyl-2-ylcarbonyl)-2,2,8-trimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene]-1,3-dithiole-4,5-dicarboxylate1,3-Dithiole-4,5-dicarboxylic acid, 2-[1-([1,1'-biphenyl]-2-ylcarbonyl)-2,3-dihydro-2,2,8-trimethyl-3-thioxo-4(1H)-quinolinylidene]-, 4,5-dimethyl ester
데이터베이스 식별자
- CAS
331973-85-4
물성
구조 계산 물성
- XLogP
- 7.1
- 극성 표면적
- 156 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 1,120
물리화학적 성질
- 끓는 점
- 712.7 · 712.7±70.0 °C(Predicted)
- 밀도
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -2.18 · -2.18±0.40(Predicted)
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