(2-{2-[bis(3,4,5-trimethoxyphenyl)phosphanyl]-6-methoxyphenyl}-3-methoxyphenyl)bis(3,4,5-trimethoxyphenyl)phosphane

• ChemBase ID: 140746
• Molecular Formular: C50H56O14P2
• Molecular Mass: 942.918762
• Monoisotopic Mass: 942.31452973
• SMILES: COc1cccc(c1c1c(cccc1P(c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC)OC)P(c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cccc(c1c1c(OC)cccc1P(c1cc(OC)c(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC)P(c1cc(OC)c(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C50H56O14P2/c1-51-33-17-15-19-43(65(29-21-35(53-3)47(61-11)36(22-29)54-4)30-23-37(55-5)48(62-12)38(24-30)56-6)45(33)46-34(52-2)18-16-20-44(46)66(31-25-39(57-7)49(63-13)40(26-31)58-8)32-27-41(59-9)50(64-14)42(28-32)60-10/h15-28H,1-14H3
• InChIKey: JZCMGMXFWZWFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[bis(3,4,5-trimethoxyphenyl)phosphanyl]-6-methoxyphenyl}-3-methoxyphenyl)bis(3,4,5-trimethoxyphenyl)phosphane
• IUPAC Traditional name: (2-{2-[bis(3,4,5-trimethoxyphenyl)phosphanyl]-6-methoxyphenyl}-3-methoxyphenyl)bis(3,4,5-trimethoxyphenyl)phosphane
• Synonyms: (R)-3,4,5-MeO-MeOBIPHEP; SL-A104-1; (R)-2,2′-Bis[bis(3,4,5-trimethoxyphenyl)phosphino]-6,6′-dimethoxy-1,1′-biphenyl; (R)-(6,6′-Dimethoxybiphenyl-2,2′-diyl)bis[bis(3,4,5-trimethoxyphenyl)phosphine]; (S)-3,4,5-MeO-MeOBIPHEP; SL-A104-2; (S)-2,2′-Bis[bis(3,4,5-trimethoxyphenyl)phosphino]-6,6′-dimethoxy-1,1′-biphenyl; (S)-(6,6′-Dimethoxybiphenyl-2,2′-diyl)bis[bis(3,4,5-trimethoxyphenyl)phosphine]; (R)-2,2′-二[双(3,4,5-三甲氧基苯基)膦]-6,6′-二甲氧基-1,1′-联苯; (R)-(6,6′-二甲氧基联苯-2,2′-二基)二[双(3,4,5-三甲氧基苯基)膦]; (S)-2,2′-二[双(3,4,5-三甲氧基苯基)膦]-6,6′-二甲氧基-1,1′-联苯; (S)-(6,6′-二甲氧基联苯-2,2′-二基)二[双(3,4,5-三甲氧基苯基)膦]

Database IDs

• CAS Number: 927396-01-8; 256390-47-3
• MDL Number: MFCD09753007
• PubChem SID: 162234986
• PubChem CID: 21806702

CALCULATED PROPERTIES

• H Acceptors: 14
• H Donor: 0
• LogD (pH = 5.5): 6.3132
• LogD (pH = 7.4): 6.3132
• Log P: 6.3132
• Molar Refractivity: 252.8088 cm^3
• Polarizability: 100.34698 Å^3
• Polar Surface Area: 129.22 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97%
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C50H56O14P2

DETAILS

Sigma Aldrich - 29527

General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle
Application
Atropisomeric MeOBIPHEP ligands

Sigma Aldrich - 29526

General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle
Application
Atropisomeric MeOBIPHEP ligands