[14-(diphenylphosphanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl]diphenylphosphane

• ChemBase ID: 140390
• Molecular Formular: C40H34P2
• Molecular Mass: 576.645482
• Monoisotopic Mass: 576.21357435
• SMILES: c1ccc(cc1)P(c1ccccc1)c1cc2ccc1CCc1ccc(c(c1)P(c1ccccc1)c1ccccc1)CC2
• Canonical SMILES: c1ccc(cc1)P(c1cc2CCc3ccc(CCc1cc2)cc3P(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H34P2/c1-5-13-35(14-6-1)41(36-15-7-2-8-16-36)39-29-31-21-25-33(39)27-23-32-22-26-34(28-24-31)40(30-32)42(37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-22,25-26,29-30H,23-24,27-28H2
• InChIKey: GYZZZILPVUYAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [14-(diphenylphosphanyl)tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl]diphenylphosphane
• IUPAC Traditional name: [14-(diphenylphosphanyl)tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl]diphenylphosphane
• Synonyms: (R)-(-)-4,12-Bis(diphenylphosphino)[2.2]paracyclophane; (R)-Phanephos; (S)-(+)-4,12-Bis(diphenylphosphino)[2.2]paracyclophane; (S)-Phanephos; (S)-Phanephos; (S)-(+)-4,12-Bis(diphenylphosphino)-[2.2]-paracyclophane; (R)-Phanephos; (R)-(-)-4,12-Bis(diphenylphosphino)-[2.2]-paracyclophane; (R)-4,12-二(二苯基膦基)[2.2]对环芳烷; (S)-4,12-二(二苯基膦基)[2.2]对环芳烷; (S)-(+)-4,12-双(二苯基膦)-[2.2]-对环芳烷; (R)-(-)-4,12-双(二苯基膦)-[2.2]-对环芳烷

Database IDs

• CAS Number: 364732-88-7; 192463-40-4
• MDL Number: MFCD03094575
• PubChem SID: 24885681; 162234634; 24885680
• PubChem CID: 10864772

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.074
• LogD (pH = 7.4): 11.074
• Log P: 11.074
• Molar Refractivity: 179.8062 cm^3
• Polarizability: 70.25118 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 222-226 °C; 224-226 °C; 226-230°C
• Optical Rotation: [α]/D -34±4°, c = 1 in chloroform; [α]22/D +34°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37
• TSCA Listed: 否
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 98%, ee 98%
• Empirical Formula (Hill Notation): C40H34P2

DETAILS

Sigma Aldrich - 682136

Application
Efficient ligand for asymmetric hydrogentation of dehydroamino acids, methyl esters and keytones.1,2
Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Johnson Matthey Catalyst for research purposes only. US5874629 and any patents arising therefrom apply.

Sigma Aldrich - 682144

Application
Efficient ligand for asymmetric hydrogentation of dehydroamino acids, methyl esters and keytones.1,2
Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Johnson Matthey Catalyst for research purposes only. US5874629 and any patents arising therefrom apply.