λ1-rhodium(1+) ion (1R)-2-tert-butyl-1-[(1R)-2-tert-butyl-2,3-dihydro-1H-isophosphindol-1-yl]-2,3-dihydro-1H-isophosphindole cycloocta-1,5-diene tetrafluoroboranuide

• ChemBase编号: 142602
• 分子式: C32H44BF4P2Rh
• 平均质量: 680.3493948
• 单一同位素质量: 680.20024695
• SMILES: [B-](F)(F)(F)F.CC(P1[C@H](c2c(cccc2)C1)[C@@H]1P(Cc2c1cccc2)C(C)(C)C)(C)C.C1C=CCCC=CC1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.CC(P1Cc2c([C@@H]1[C@H]1c3ccccc3CP1C(C)(C)C)cccc2)(C)C.F[B-](F)(F)F.[Rh+]
• InChI: InChI=1S/C24H32P2.C8H12.BF4.Rh/c1-23(2,3)25-15-17-11-7-9-13-19(17)21(25)22-20-14-10-8-12-18(20)16-26(22)24(4,5)6;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h7-14,21-22H,15-16H2,1-6H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t21-,22-,25?,26?;;;/m1.../s1
• InChIKey: XBYORMRMQNXMPU-YZWSTPEISA-N

名称和登记号

名称

• IUPAC标准名: λ^1-rhodium(1+) ion (1R)-2-tert-butyl-1-[(1R)-2-tert-butyl-2,3-dihydro-1H-isophosphindol-1-yl]-2,3-dihydro-1H-isophosphindole cycloocta-1,5-diene tetrafluoroboranuide
• IUPAC传统名: λ^1-rhodium(1+) ion (1R)-2-tert-butyl-1-[(1R)-2-tert-butyl-1,3-dihydroisophosphindol-1-yl]-1,3-dihydroisophosphindole 1,5-cyclooctadiene tetrafluoroborate
• 别名: ((1R,1′R,2S,2′S)-DuanPhos (环辛二烯))四氟硼酸铑(I); (1R,1′R,2S,2′S)-DuanPhos-铑络合物; ((1R,1′R,2S,2′S)-DuanPhos (cyclooctadiene)rhodium(I)) tetrafluoroborate; (1R,1′R,2S,2′S)-DuanPhos-rhodium complex

登记号

• MDL号: MFCD07782008
• PubChem SID: 162236829; 24884437
• PubChem CID: 45052238

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.3000956
• LogD (pH = 7.4): 5.328805
• Log P: 5.3292
• 摩尔折射率: 125.3762 cm^3
• 极化性: 46.059456 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >300 °C

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 96%
• Empirical Formula (Hill Notation): C32H44BF4P2Rh

详细说明

Sigma Aldrich - 659673

包装
100, 500 mg in glass bottle
Application
Chiral Quest Phosphine Ligands for Asymmetric Hydrogenation