1,3-Bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidene[2-(i-propoxy)-5-(N,N-dimethylaminosulfonyl)phenyl]methyleneruthenium (II) dichloride, Zhan Catalyst-1B - ≥96% , CAS No.918870-76-5

CAS: 918870-76-5 Cat. No.: B282671 Molecular Weight: 733.75 EC Number: 813-485-6

GRADE & PURITY ≥96%

Synonyms

D78537 | 1,3-Bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidene[2-(i-propoxy)-5-(N,N-dimethylaminosulfonyl)phenyl]methyleneruthenium (II) dichloride, Zhan Catalyst-1B, min 96% | 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidene[2-(i-propo

Storage

Room temperature

Specifications

Synonyms

D78537 | 1, 3-Bis(2, 4, 6-trimethylphenyl)-4, 5-dihydroimidazol-2-ylidene[2-(i-propoxy)-5-(N, N-dimethylaminosulfonyl)phenyl]methyleneruthenium (II) dichloride, Zhan Catalyst-1B, min 96% | 1, 3-bis(2, 4, 6-trimethylphenyl)-4, 5-dihydroimidazol-2-ylidene[2-(i-propo

Specifications & Purity

≥96%

Legal Information

Sold under license from Zannan for research purposes only. Patents CN1907992A, US 2007/0043180 A1, PCT WO 2007/003135 A1.

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=C1)C)N2CCN(C2=[Ru](=CC3=C(C=CC(=C3)S(=O)(=O)N(C)C)OC(C)C)(Cl)Cl)C4=C(C=C(C=C4C)C)C)C
• IUPAC Name: [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
• InChIKey: OXLURKCRXVAJQS-UHFFFAOYSA-L
• INCHI: 1S/C21H26N2.C12H17NO3S.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-9(2)16-12-7-6-11(8-10(12)3)17(14,15)13(4)5;;;/h9-12H,7-8H2,1-6H3;3,6-9H,1-2,4-5H3;2*1H;/q;;;;+2/p-2
• Isomeric SMILES: CC1=CC(=C(C(=C1)C)N2CCN(C2=[Ru](=CC3=C(C=CC(=C3)S(=O)(=O)N(C)C)OC(C)C)(Cl)Cl)C4=C(C=C(C=C4C)C)C)C
• WGK Germany: 3
• Molecular Weight: 733.75
• Reaxy-Rn: 15438467
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15438467&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Aniline and substituted anilines Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Tertiary amines Organic transition metal salts Azacyclic compounds Organotransition metal compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylimidazolidine - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Tertiary amine - Ether - Azacycle - Organic metal salt - Organic transition metal salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organometallic compound - Organic transition metal moeity - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by 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: 733.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 733.145 Da
• Monoisotopic Mass: 733.145 Da
• Topological Polar Surface Area: 61.500 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1130.000
• 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

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