{4-[5-(diphenylphosphanyl)-2H-1,3-benzodioxol-4-yl]-2H-1,3-benzodioxol-5-yl}diphenylphosphane (acetyloxy)ruthenio acetate

• ChemBase ID: 141308
• Molecular Formular: C42H34O8P2Ru
• Molecular Mass: 829.732082
• Monoisotopic Mass: 830.07724031
• SMILES: CC(=O)O[Ru]OC(=O)C.c1ccc(cc1)P(c1ccccc1)c1ccc2c(c1c1c(ccc3c1OCO3)P(c1ccccc1)c1ccccc1)OCO2
• Canonical SMILES: c1ccc(cc1)P(c1ccc2c(c1c1c3OCOc3ccc1P(c1ccccc1)c1ccccc1)OCO2)c1ccccc1.CC(=O)O[Ru]OC(=O)C
• InChI: InChI=1S/C38H28O4P2.2C2H4O2.Ru/c1-5-13-27(14-6-1)43(28-15-7-2-8-16-28)33-23-21-31-37(41-25-39-31)35(33)36-34(24-22-32-38(36)42-26-40-32)44(29-17-9-3-10-18-29)30-19-11-4-12-20-30;2*1-2(3)4;/h1-24H,25-26H2;2*1H3,(H,3,4);/q;;;+2/p-2
• InChIKey: BHGLLIGZFQVMBJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[5-(diphenylphosphanyl)-2H-1,3-benzodioxol-4-yl]-2H-1,3-benzodioxol-5-yl}diphenylphosphane (acetyloxy)ruthenio acetate
• IUPAC Traditional name: {4-[5-(diphenylphosphanyl)-2H-1,3-benzodioxol-4-yl]-2H-1,3-benzodioxol-5-yl}diphenylphosphane (acetyloxy)ruthenio acetate
• Synonyms: Diacetato[(R)-5,5′-bis(diphenylphosphino)-4,4′-bi-1,3-benzodioxole]ruthenium(II); (R)-Ru(OAc)2(SEGPHOS®); Diacetato[(S)-(-)-5,5′-bis(diphenylphosphino)-4,4′-bi-1,3-benzodioxole]ruthenium(II); (S)-Ru(OAc)2(SEGPHOS®); 二乙酸根[(R)-5,5′-二(二苯基膦基)-4,4′-联-1,3-苯并二噁唑]钌(II); R-Ru(OAc)2(SEGPHOS®); 二乙酸根[(S)-(-)-5,5′-二(二苯基膦基)-4,4′-联-1,3-苯并二噁唑]钌(II)

Database IDs

• CAS Number: 944450-48-0; 373650-12-5
• MDL Number: MFCD09753024
• PubChem SID: 162235542
• PubChem CID: 71310596

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 9.2196
• LogD (pH = 7.4): 9.2196
• Log P: 9.2196
• Molar Refractivity: 173.8578 cm^3
• Polarizability: 70.072 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C42H34O8P2Ru

DETAILS

Sigma Aldrich - 693243

Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 3148136
SEGPHOS is a registered trademark of Takasago Intl. Corp.
Application
Takasago Ligands and Complexes for Asymmetric Reactions

Sigma Aldrich - 692174

Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 3148136
SEGPHOS is a registered trademark of Takasago Intl. Corp.
Application
Takasago Ligands and Complexes for Asymmetric Reactions