(1,5-Cyclooctadiene)(pyridine)(tricyclohexylphosphine)-iridium(I) hexafluorophosphate - ≥99%(C) , CAS No.64536-78-3

CAS: 64536-78-3 Cat. No.: C433234 Molecular Weight: 804.89 EC Number: 636-356-4 PubChem CID: 5702647

Synonyms

(Tricyclohexylphosphine)(1,5-cyclooctadiene)(pyridine)iridiuM(I) hexafluorophosphate CRABTREE'S CATALYST | Crabtree's catalyst [MI] | Crabtree's catalyst | Iridium(1+), ((1,2,5,6-eta)-1,5-cyclooctadiene)(pyridine)(tricyclohexylphosphine)-, hexafluorophosp

Storage

Room temperature

Overview

Other Notes

Catalyst for the homogeneous hydrogenation of olefins

Specifications

Synonyms

(Tricyclohexylphosphine)(1, 5-cyclooctadiene)(pyridine)iridiuM(I) hexafluorophosphate CRABTREE'S CATALYST | Crabtree's catalyst [MI] | Crabtree's catalyst | Iridium(1+), ((1, 2, 5, 6-eta)-1, 5-cyclooctadiene)(pyridine)(tricyclohexylphosphine)-, hexafluorophosp

Specifications & Purity

≥99%(C)

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)P(C2CCCCC2)C3CCCCC3.C1CC=CCCC=C1.C1=CC=NC=C1.F[P-](F)(F)(F)(F)F.[Ir]
• IUPAC Name: (1Z,5Z)-cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate
• InChIKey: WLRQNTYCIFESRH-KJWGIZLLSA-N
• INCHI: 1S/C18H33P.C8H12.C5H5N.F6P.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;1-7(2,3,4,5)6;/h16-18H,1-15H2;1-2,7-8H,3-6H2;1-5H;;/q;;;-1;/b;2-1-,8-7-
• Isomeric SMILES: C1CCC(CC1)P(C2CCCCC2)C3CCCCC3.C1/C=C\CC/C=C\C1.C1=CC=NC=C1.F[P-](F)(F)(F)(F)F.[Ir]
• WGK Germany: 3
• PubChem CID: 5702647
• Molecular Weight: 804.89

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Organic phosphines and derivatives Organic transition metal salts Cycloalkenes Azacyclic compounds Unsaturated aliphatic hydrocarbons Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic anions
• Molecular Framework: Not available
• Substituents: Pyridine - Heteroaromatic compound - Phosphine - Cyclic olefin - Cycloalkene - Organic transition metal salt - Azacycle - Organic nitrogen compound - Organopnictogen compound - Olefin - Hydrocarbon derivative - Unsaturated hydrocarbon - Organophosphorus compound - Organonitrogen compound - Unsaturated aliphatic hydrocarbon - Organic anion - Hydrocarbon - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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

• Melt Point(°C): 175 °C(dec.)
• Molecular Weight: 804.900 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 805.295 Da
• Monoisotopic Mass: 805.295 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 41
• Formal Charge: -1
• Complexity: 368.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 5

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