(4S)-1,1-dichloro-12',12',14',14'-tetrakis(3,5-dimethylphenyl)-3,3-bis(4-methoxyphenyl)-4-(propan-2-yl)-2,5-diaza-12'λ5,14'λ5-diphospha-1-ruthenaspiro[cyclopentane-1,13'-pentacyclo[13.8.0.02,11.03,8.018,23]tricosane]-1'(15'),2',4',6',8',10',16',18',20',22'-decaene

• ChemBase编号: 141013
• 分子式: C71H72Cl2N2O2P2Ru
• 平均质量: 1219.267102
• 单一同位素质量: 1218.34895717
• SMILES: Cc1cc(cc(c1)P1(c2ccc3ccccc3c2c2c3ccccc3ccc2P([Ru]21(N[C@H](C(N2)(c1ccc(cc1)OC)c1ccc(cc1)OC)C(C)C)(Cl)Cl)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)C
• Canonical SMILES: COc1ccc(cc1)C1(N[Ru]2(N[C@H]1C(C)C)(Cl)(Cl)P(c1cc(C)cc(c1)C)(c1cc(C)cc(c1)C)c1ccc3c(c1c1c(P2(c2cc(C)cc(c2)C)c2cc(C)cc(c2)C)ccc2c1cccc2)cccc3)c1ccc(cc1)OC
• InChI: InChI=1S/C52H48P2.C19H24N2O2.2ClH.Ru/c1-33-21-34(2)26-43(25-33)53(44-27-35(3)22-36(4)28-44)49-19-17-41-13-9-11-15-47(41)51(49)52-48-16-12-10-14-42(48)18-20-50(52)54(45-29-37(5)23-38(6)30-45)46-31-39(7)24-40(8)32-46;1-13(2)18(20)19(21,14-5-9-16(22-3)10-6-14)15-7-11-17(23-4)12-8-15;;;/h9-32H,1-8H3;5-13,18,20-21H,1-4H3;2*1H;/q;-2;;;+2/t;18-;;;/m.0.../s1
• InChIKey: CCDJBSCHRVEGKW-OGLOXHGMSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1,1-dichloro-12',12',14',14'-tetrakis(3,5-dimethylphenyl)-3,3-bis(4-methoxyphenyl)-4-(propan-2-yl)-2,5-diaza-12'λ^5,14'λ^5-diphospha-1-ruthenaspiro[cyclopentane-1,13'-pentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosane]-1'(15'),2',4',6',8',10',16',18',20',22'-decaene
• IUPAC传统名: (4S)-1,1-dichloro-12',12',14',14'-tetrakis(3,5-dimethylphenyl)-4-isopropyl-3,3-bis(4-methoxyphenyl)-2,5-diaza-12'λ^5,14'λ^5-diphospha-1-ruthenaspiro[cyclopentane-1,13'-pentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosane]-1'(15'),2',4',6',8',10',16',18',20',22'-decaene
• 别名: 二氯[(S)-(-)-2,2′-二[二(3,5-二甲苯基)膦基]-1,1′-联萘基][(2S)-(+)-1,1-二(4-甲氧苯基)-3-甲基-1,2-丁二胺]钌(II); Dichloro[(S)-(-)-2,2′-bis[di(3,5-xylyl)phosphino]-1,1′-binaphthyl][(2S)-(+)-1,1-bis(4-methoxyphenyl)-3-methyl-1,2-butanediamine]ruthenium(II); RuCl2[(S)-(DM-BINAP)][(S)-DAIPEN]

登记号

• CAS号: 220114-01-2
• PubChem SID: 162235249
• PubChem CID: 71310553

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 15.485268
• LogD (pH = 7.4): 16.705114
• Log P: 20.0051
• 摩尔折射率: 362.0076 cm^3
• 极化性: 140.00058 Å^3
• 极化表面积: 42.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C71H74Cl2N2O2P2Ru

详细说明

Sigma Aldrich - 693227

包装
50, 100 mg in glass bottle
Legal Information
与 Takasago 合作销售，仅用于研究目的。日本注册号 041996, 2731377, 2935453，日本申请号19970359654
Application
Takasago Ligands and Complexes for Asymmetric Reactions
Catalyst for:
• Preparation of cyclometalated ruthenium 1,1-dianisyl-2-isopropyl-1,2-ethylenediamine complexes via asymmetric hydrogenation of ketones
• Enantioselective hydrogenation of an α-alkoxy substituted ketone with chiral ruthenium (phosphinoferrocenyl)oxazoline complexes
• Nonclassical asymmeteric hydrogen transfer between alcohols and carbonyl compounds
• Asymmetric hydrogenation of amino and heteroaromatic ketones
• Pharmacologically active substituted oxazolidinone used as NPC1L1 ligand for inhibition of cholesterol absorption