4-Tricyclo[3.3.1.13,7]dec-1-YL[1,1':3',1''-terphenyl]-4'-amine
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기본 정보
- CAS
2086312-08-3- 표준 SMILES
Nc1ccc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1-c1ccccc1- InChIKey
UZAZWEOBCTYWQI-UHFFFAOYSA-N- 분자식
- C28H29N
- 평균 분자량
- 379.5 g/mol
- 단동위원소 질량
- 379.22999993
이름 및 식별자
- 우선 이름
- 4-Tricyclo[3.3.1.13,7]dec-1-YL[1,1':3',1''-terphenyl]-4'-amine
- IUPAC
- 4-[4-(1-adamantyl)phenyl]-2-phenylaniline
- 영어명
- [1,1':3',1''-Terphenyl]-4'-amine, 4-tricyclo[3.3.1.13,7]dec-1-yl-
- 분자식
- C28H29N
- 분자량
- 379.54
이름 및 동의어
2086312-08-34-TRICYCLO[3.3.1.13,7]DEC-1-YL[1,1':3',1''-TERPHENYL]-4'-AMINESCHEMBL20639566SCHEMBL29456719H671164-Tricyclo[3.3.1.13,7]dec-1-yl[1,1 inverted exclamation marka:3 inverted exclamation marka,1 inverted exclamation marka inverted exclamation marka-terphenyl]-4 inverted exclamation marka-amine4-(adamantan-1-yl)-[1,1':3',1''-terphenyl]-4'-amine4-(adamantane-1-yl)-[1,1':3',1"-tetraphenyl]-4'-amine4-tricyclo[3.3.1.13,7]dec-1-yl-[1,1':3',1''-Terphenyl]-4'-amine1,1':3',1''-Terphenyl]-4'-amine, 4-tricyclo[3.3.1.13,7]dec-1-yl-[1,1':3',1''-Terphenyl]-4'-amine, 4-tricyclo[3.3.1.13,7]dec-1-yl-
데이터베이스 식별자
- CAS
2086312-08-3- PubChem CID
- 137407117
물성
구조 계산 물성보충 중
- XLogP
- 7.9
- 극성 표면적
- 26 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 526
물리화학적 성질
- 끓는 점
- 529.5 · 529.5±29.0 °C(Predicted)
- 밀도
- 1.145 · 1.145±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 3.52 · 3.52±0.10(Predicted)
- InChI
- InChI=1S/C28H29N/c29-27-11-8-24(15-26(27)23-4-2-1-3-5-23)22-6-9-25(10-7-22)28-16-19-12-20(17-28)14-21(13-19)18-28/h1-11,15,19-21H,12-14,16-18,29H2
- InChIKey
- UZAZWEOBCTYWQI-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(N)C(C3=CC=CC=C3)=C2)=CC=C(C23CC4CC(CC(C4)C2)C3)C=C1
화학 및 산업
응용 분야
용도[1,1':3',1''-Terphenyl]-4'-amine, 4-tricyclo[3.3.1.13,7]dec-1-yl-, also known as 4-(adamantane-1-yl)-[1,1':3',1“-terphenyl]-4’-amine, is an intermediate of photoelectric materials.
제조 방법
In a 3000L reactor, add 285kg of adamantyl phenyl triflate, 327.88kg of potassium carbonate, and 560L of water. Also, add 1000L of toluene, 304kg of boron ester, and 2.78kg of Pd (PPh ) Cl. Heat the mixture to 95°C and maintain reflux at this temperature. Monitor the progress of the reaction in the liquid phase. After completion, allow the mixture to separate into water and organic phases. Wash the organic phase twice with hot water. Add 5kg of activated carbon to the organic phase for decolorization. Filter the mixture and concentrate the toluene. To obtain a solid product, add ethanol and cool to 20°C. Perform suction filtration to obtain a powdery white solid. Repeat crystallization from toluene and ethanol three times to further purify the product [1,1':3',1''-Terphenyl]-4'-amine, 4-tricyclo[3.3.1.13,7]dec-1-yl-.
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