1,2-Cyclohexanediamine, N1,N2-bis[[2-(diphenylphosphino)phenyl]methyl]-, (1S,2S)- , CAS No.11051123

CAS: 11051123 Cat. No.: C1281151 Molecular Weight: 662.8

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC[C@@H]([C@H](C1)NCC2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)NCC5=CC=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7
• IUPAC Name: (1S,2S)-1-N,2-N-bis[(2-diphenylphosphanylphenyl)methyl]cyclohexane-1,2-diamine
• InChIKey: OBHPYVNBXWUKNY-COCZKOEFSA-N
• INCHI: 1S/C44H44N2P2/c1-5-21-37(22-6-1)47(38-23-7-2-8-24-38)43-31-17-13-19-35(43)33-45-41-29-15-16-30-42(41)46-34-36-20-14-18-32-44(36)48(39-25-9-3-10-26-39)40-27-11-4-12-28-40/h1-14,17-28,31-32,41-42,45-46H,15-16,29-30,33-34H2/t41-,42-/m0/s1
• Molecular Weight: 662.8

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: Phenylmethylamines Benzylamines Cyclohexylamines Aralkylamines Organic phosphines and derivatives Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenylphosphine - Benzylamine - Phenylmethylamine - Cyclohexylamine - Phenylphosphine - Aralkylamine - Phosphine - Secondary aliphatic amine - Secondary amine - Organopnictogen compound - Organophosphorus compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic 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

• Molecular Weight: 662.800 g/mol
• XLogP3: 9.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 12
• Exact Mass: 662.298 Da
• Monoisotopic Mass: 662.298 Da
• Topological Polar Surface Area: 24.100 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 780.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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