(2-{2-[bis(3,5-di-tert-butylphenyl)phosphanyl]-6-methoxyphenyl}-3-methoxyphenyl)bis(3,5-di-tert-butylphenyl)phosphane

• ChemBase ID: 141536
• Molecular Formular: C70H96O2P2
• Molecular Mass: 1031.457562
• Monoisotopic Mass: 1030.68855557
• SMILES: CC(C)(C)c1cc(cc(c1)P(c1cccc(c1c1c(cccc1P(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)OC)OC)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Canonical SMILES: COc1cccc(c1c1c(OC)cccc1P(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)P(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C70H96O2P2/c1-63(2,3)45-33-46(64(4,5)6)38-53(37-45)73(54-39-47(65(7,8)9)34-48(40-54)66(10,11)12)59-31-27-29-57(71-25)61(59)62-58(72-26)30-28-32-60(62)74(55-41-49(67(13,14)15)35-50(42-55)68(16,17)18)56-43-51(69(19,20)21)36-52(44-56)70(22,23)24/h27-44H,1-26H3
• InChIKey: PBYRAYONARLAQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[bis(3,5-di-tert-butylphenyl)phosphanyl]-6-methoxyphenyl}-3-methoxyphenyl)bis(3,5-di-tert-butylphenyl)phosphane
• IUPAC Traditional name: (2-{2-[bis(3,5-di-tert-butylphenyl)phosphanyl]-6-methoxyphenyl}-3-methoxyphenyl)bis(3,5-di-tert-butylphenyl)phosphane
• Synonyms: (S)-3,5-t-Bu-MeOBIPHEP; SL-A121-2; (S)-2,2′-Bis[bis(3,5-di-tert-butyl)phosphino]-6,6′-dimethoxy-1,1′-biphenyl; (S)-(6,6′-Dimethoxybiphenyl-2,2′-diyl)bis[bis(3,5-di-tert-butylphenyl)phosphine]; (R)-3,5-t-Bu-MeOBIPHEP; SL-A121-1; (R)-2,2′-Bis[bis(3,5-di-tert-butyl)phosphino]-6,6′-dimethoxy-1,1′-biphenyl; (R)-(6,6′-Dimethoxybiphenyl-2,2′-diyl)bis[bis(3,5-di-tert-butylphenyl)phosphine]; (S)-2,2′-二[双(3,5-二-叔丁基)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(3,5-二-叔丁基苯基)膦]; (R)-2,2′-二[双(3,5-二-叔丁基)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(3,5-二-叔丁基苯基)膦]

Database IDs

• CAS Number: 167709-31-1; 192138-05-9
• MDL Number: MFCD09753001
• PubChem SID: 162235770
• PubChem CID: 10964351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 22.3632
• LogD (pH = 7.4): 22.3632
• Log P: 22.3632
• Molar Refractivity: 324.5776 cm^3
• Polarizability: 128.72646 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 16
• 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): C70H96O2P2

DETAILS

Sigma Aldrich - 29525

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 - 29524

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