(S)-(+)-4,12-Bis[di(3,5-xylyl)phosphino]-[2.2]-paracyclophane - ≥97% , CAS No.325168-88-5

CAS: 325168-88-5 Cat. No.: B121327 Molecular Weight: 688.86 EC Number: 636-510-0

GRADE & PURITY ≥97%

Synonyms

MFCD03840578 | DTXSID001104196 | stereoisomer of 1,1'-Tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaene-5,11-diylbis[1,1-bis(3,5-dimethylphenyl)phosphine | D85626 | J-018776 | [11-Bis(3,5-dimethylphenyl)phosphanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Asymmetric hydrogenation

Specifications

Synonyms

MFCD03840578 | DTXSID001104196 | stereoisomer of 1, 1'-Tricyclo[8.2.2.24, 7]hexadeca-4, 6, 10, 12, 13, 15-hexaene-5, 11-diylbis[1, 1-bis(3, 5-dimethylphenyl)phosphine | D85626 | J-018776 | [11-Bis(3, 5-dimethylphenyl)phosphanyl-5-tricyclo[8.2.2.24, 7]hexadeca-1(12), 4

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1)P(C2=CC(=CC(=C2)C)C)C3=C4CCC5=CC(=C(CCC(=C3)C=C4)C=C5)P(C6=CC(=CC(=C6)C)C)C7=CC(=CC(=C7)C)C)C
• IUPAC Name: [11-bis(3,5-dimethylphenyl)phosphanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-bis(3,5-dimethylphenyl)phosphane
• InChIKey: LYHOBZAADXPPNW-UHFFFAOYSA-N
• INCHI: 1S/C48H50P2/c1-31-17-32(2)22-43(21-31)49(44-23-33(3)18-34(4)24-44)47-29-39-9-13-41(47)15-11-40-10-14-42(16-12-39)48(30-40)50(45-25-35(5)19-36(6)26-45)46-27-37(7)20-38(8)28-46/h9-10,13-14,17-30H,11-12,15-16H2,1-8H3
• Isomeric SMILES: CC1=CC(=CC(=C1)P(C2=CC(=CC(=C2)C)C)C3=C4CCC5=CC(=C(CCC(=C3)C=C4)C=C5)P(C6=CC(=CC(=C6)C)C)C7=CC(=CC(=C7)C)C)C
• WGK Germany: 3
• Molecular Weight: 688.86
• Reaxy-Rn: 18458885
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18458885&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylphosphines and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylphosphines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylphosphines and derivatives
• Alternative Parents: m-Xylenes Organic phosphines and derivatives Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Triphenylphosphine - M-xylene - Xylene - Phenylphosphine - Phosphine - Organopnictogen compound - Hydrocarbon derivative - Organophosphorus compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylphosphines and derivatives. These are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Specific Rotation[α]: +61.0°, c = 0.1 in ethanol
• Melt Point(°C): 234-238°C
• Molecular Weight: 688.900 g/mol
• XLogP3: 12.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 6
• Exact Mass: 688.339 Da
• Monoisotopic Mass: 688.339 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 881.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1