(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 ID: 141013
• 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.0.../s1
• InChIKey: CCDJBSCHRVEGKW-OGLOXHGMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 Traditional name: (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
• Synonyms: 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]; 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)

Database IDs

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

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C71H74Cl2N2O2P2Ru

DETAILS

Sigma Aldrich - 693227

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 Appllication No. 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