2-(diphenylphosphanyl)-N-[(1R,8R,15S,16S)-16-[2-(diphenylphosphanyl)benzamido]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-yl]benzamide

• ChemBase ID: 130575
• Molecular Formular: C54H42N2O2P2
• Molecular Mass: 812.871002
• Monoisotopic Mass: 812.27215185
• SMILES: c1ccc(cc1)P(c1c(cccc1)C(=O)N[C@@H]1[C@H]([C@H]2c3c(cccc3)[C@@H]1c1c2cccc1)NC(=O)c1c(cccc1)P(c1ccccc1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1P(c1ccccc1)c1ccccc1)N[C@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)c1c2cccc1
• InChI: InChI=1S/C54H42N2O2P2/c57-53(45-33-17-19-35-47(45)59(37-21-5-1-6-22-37)38-23-7-2-8-24-38)55-51-49-41-29-13-15-31-43(41)50(44-32-16-14-30-42(44)49)52(51)56-54(58)46-34-18-20-36-48(46)60(39-25-9-3-10-26-39)40-27-11-4-12-28-40/h1-36,49-52H,(H,55,57)(H,56,58)/t49-,50+,51-,52-/m0/s1
• InChIKey: BEKZNCOFLFMFHP-UYATXGGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenylphosphanyl)-N-[(1R,8R,15S,16S)-16-[2-(diphenylphosphanyl)benzamido]tetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-yl]benzamide
• IUPAC Traditional name: 2-(diphenylphosphanyl)-N-[(1R,8R,15S,16S)-16-[2-(diphenylphosphanyl)benzamido]tetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-yl]benzamide
• Synonyms: (S,S)-ANDEN-Phenyl Trost Ligand; (S,S)-ANDEN-苯基 Trost 配体; (+)-(11S,12S)双[2′-(二苯基膦)苯甲酰氨基]-9,10-二氢-9,10-乙基桥蒽; (11S,12S)-N,N′-(9,10-二氢-9,10-乙基桥蒽-11,12-二基)双[2-(二苯基膦)]-苯甲酰胺

Database IDs

• CAS Number: 138517-65-4
• MDL Number: MFCD12546008
• PubChem SID: 162224853
• PubChem CID: 11007328

CALCULATED PROPERTIES

• Acid pKa: 14.905919
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 11.1751995
• LogD (pH = 7.4): 11.1751995
• Log P: 11.1752
• Molar Refractivity: 244.3198 cm^3
• Polarizability: 94.58868 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 123-128 °C
• Optical Rotation: [α]22/D +111°, c = 1 in chloroform

Safety Information

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

DETAILS

Sigma Aldrich - 697605

Application
不对称烯丙基烷化反应的配体。1,2,3,4
包装
100, 500 mg in glass bottle
Legal Information
与 Dr. Reddy′s Laboratories 合作销售，仅供研究使用。适用美国专利 5739396。