(4R)-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 ID: 140861
• Molecular Formular: C71H72Cl2N2O2P2Ru
• Molecular Mass: 1219.267102
• Monoisotopic Mass: 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.1.../s1
• InChIKey: CCDJBSCHRVEGKW-OEGAAENXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-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 Traditional name: (4R)-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
• Synonyms: Dichloro[(R)-2,2′-bis[di(3,5-xylyl)phosphino]-1,1′-binaphthyl][(2R)-1,1-bis(4-methoxyphenyl)-3-methyl-1,2-butanediamine]ruthenium(II); RuCl2[(R)-DM-BINAP][(R)-DAIPEN]; 二氯[(R)-(+)-2,2′-二[二(3,5-二甲苯基)膦基]-1,1′-联萘基][(2R)-(-)-1,1-二(4-甲氧苯基)-3-甲基-1,2-丁二胺]钌(II)

Database IDs

• CAS Number: 220114-32-9
• PubChem SID: 162235099
• PubChem CID: 71310536

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 15.485268
• LogD (pH = 7.4): 16.705114
• Log P: 20.0051
• Molar Refractivity: 362.0076 cm^3
• Polarizability: 140.00058 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 197-211 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C71H74Cl2N2O2P2Ru

DETAILS

Sigma Aldrich - 692255

Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 2041996, 2731377, 2935453 JP Application No. 19970359654
Application
Takasago Ligands and Complexes for Asymmetric Reactions
Catalyst for:
• Noyori-type enantioselective ketone hydrogenation
• Enantioselective and asymmetric hydrogenation of ketones