4-{[2-(2-{bis[4-(dimethylamino)-3,5-bis(propan-2-yl)phenyl]phosphanyl}-6-methoxyphenyl)-3-methoxyphenyl][4-(dimethylamino)-3,5-bis(propan-2-yl)phenyl]phosphanyl}-N,N-dimethyl-2,6-bis(propan-2-yl)aniline

• ChemBase ID: 141534
• Molecular Formular: C70H100N4O2P2
• Molecular Mass: 1091.516122
• Monoisotopic Mass: 1090.73215172
• SMILES: CC(C)c1cc(cc(c1N(C)C)C(C)C)P(c1cccc(c1c1c(cccc1P(c1cc(c(c(c1)C(C)C)N(C)C)C(C)C)c1cc(c(c(c1)C(C)C)N(C)C)C(C)C)OC)OC)c1cc(c(c(c1)C(C)C)N(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1c1c(OC)cccc1P(c1cc(C(C)C)c(c(c1)C(C)C)N(C)C)c1cc(C(C)C)c(c(c1)C(C)C)N(C)C)P(c1cc(C(C)C)c(c(c1)C(C)C)N(C)C)c1cc(C(C)C)c(c(c1)C(C)C)N(C)C
• InChI: InChI=1S/C70H100N4O2P2/c1-41(2)53-33-49(34-54(42(3)4)67(53)71(17)18)77(50-35-55(43(5)6)68(72(19)20)56(36-50)44(7)8)63-31-27-29-61(75-25)65(63)66-62(76-26)30-28-32-64(66)78(51-37-57(45(9)10)69(73(21)22)58(38-51)46(11)12)52-39-59(47(13)14)70(74(23)24)60(40-52)48(15)16/h27-48H,1-26H3
• InChIKey: SBQGDYGNDIQAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-{bis[4-(dimethylamino)-3,5-bis(propan-2-yl)phenyl]phosphanyl}-6-methoxyphenyl)-3-methoxyphenyl][4-(dimethylamino)-3,5-bis(propan-2-yl)phenyl]phosphanyl}-N,N-dimethyl-2,6-bis(propan-2-yl)aniline
• IUPAC Traditional name: 4-{[2-(2-{bis[4-(dimethylamino)-3,5-diisopropylphenyl]phosphanyl}-6-methoxyphenyl)-3-methoxyphenyl][4-(dimethylamino)-3,5-diisopropylphenyl]phosphanyl}-2,6-diisopropyl-N,N-dimethylaniline
• Synonyms: (S)-3,5-iPr-4-NMe2-MeOBIPHEP; SL-A107-2; (S)-2,2′-Bis[bis(3,5-diisopropyl-4-dimethylaminophenyl)phosphino]-6,6′-dimethoxy-1,1′-biphenyl; (S)-(6,6′-Dimethoxybiphenyl-2,2′-diyl)bis{bis[3,5-diisopropyl-4-(dimethylamino)phenyl]phosphine}; (R)-3,5-iPr-4-NMe2-MeOBIPHEP; SL-A107-1; (R)-2,2′-Bis[bis(3,5-diisopropyl-4-dimethylaminophenyl)phosphino]-6,6′-dimethoxy-1,1′-biphenyl; (R)-(6,6′-Dimethoxybiphenyl-2,2′-diyl)bis{bis[3,5-diisopropyl-4-(dimethylamino)phenyl]phosphine}; (S)-2,2′-二[双(3,5-二异丙基-4-二甲胺基苯基)膦]-6,6′-二甲氧基-1,1′-联苯; (S)-(6,6′-二甲氧联苯-2,2′-二基)二{双[3,5-二异丙基-4-(二甲胺基)苯基]膦}; (R)-2,2′-二[双(3,5-二异丙基-4-二甲胺基苯基)膦]-6,6′-二甲氧基-1,1′-联苯; (R)-(6,6′-二甲氧联苯-2,2′-二基)二{双[3,5-二异丙基-4-(二甲胺基)苯基]膦}

Database IDs

• CAS Number: 919338-66-2; 352655-40-4
• MDL Number: MFCD09753010
• PubChem SID: 162235768
• PubChem CID: 46910330

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 19.426645
• LogD (pH = 7.4): 19.94741
• Log P: 19.9552
• Molar Refractivity: 346.4912 cm^3
• Polarizability: 133.17654 Å^3
• Polar Surface Area: 31.42 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): C70H100N4O2P2

DETAILS

Sigma Aldrich - 29529

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 - 29528

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