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301224-40-8 molecular structure
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[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichloro{[2-(propan-2-yloxy)phenyl]methylidene}ruthenium

ChemBase ID: 151654
Molecular Formular: C31H38Cl2N2ORu
Molecular Mass: 626.62222
Monoisotopic Mass: 626.14046821
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1OC(C)C)(Cl)Cl)c1c(cc(cc1C)C)C)C
Canonical SMILES:
CC(Oc1ccccc1C=[Ru](=C1N(CCN1c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C)(Cl)Cl)C
InChI:
InChI=1S/C21H26N2.C10H12O.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;1-8(2)11-10-7-5-4-6-9(10)3;;;/h9-12H,7-8H2,1-6H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKey:
ZRPFJAPZDXQHSM-UHFFFAOYSA-L

Cite this record

CBID:151654 http://www.chembase.cn/molecule-151654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichloro{[2-(propan-2-yloxy)phenyl]methylidene}ruthenium
IUPAC Traditional name
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichloro[(2-isopropoxyphenyl)methylidene]ruthenium
Synonyms
(1,3-Bis-(2,4,6-trimethylphenyl)-2-imidazolidinylidene)dichloro(o-isopropoxyphenylmethylene)ruthenium
Hoveyda-Grubbs Catalyst 2nd Generation
(1,3-双-(2,4,6-三甲基苯基)-2-咪唑烷亚基)二氯(邻异丙氧基苯亚甲基)合钌
第 2 代 Hoveyda-Grubbs 催化剂
CAS Number
301224-40-8
MDL Number
MFCD03701614
PubChem SID
24880520
162245804
PubChem CID
11763533

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
569755 external link Add to cart Please log in.
Data Source Data ID
PubChem 11763533 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.15343  LogD (pH = 7.4) 12.191492 
Log P 12.192  Molar Refractivity 160.5219 cm3
Polarizability 63.60194 Å3 Polar Surface Area 15.71 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
216-220 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C31H38Cl2N2ORu expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 569755 external link
Application
Metathesis: Ruthenium-Based Metathesis CatalystsMetathesis catalyst with efficiencies similar to Grubbs Catalyst 2nd generation but with different substrate specificity. Catalyzes ring-closing, ring-opening,12,13 and cross-metathesis reactions of highly electron-deficient substrates.14,15
Hoveyda-Grubbs 2nd Generation Catalyst
• Phosphine free version of Grubbs 2nd Generation Catalyst with comparable reactivity, but initiates more readily at lower temperatures.
• Efficient for metathesis of electron deficient substrates.1,2,3,4,5,6,7
• Catalyst for olefin cross metathesis with fluorinated olefins (CM)8
• Catalyst for ring closing metathesis (RCM)9
• Catalyst for ring opening metathesis (ROM)10
• Catalyst for a sequence of a metathesis reaction and subsequent dihydroxylation of the newly formed double bond11
Other Notes
NO BULK ORDERS
Packaging
100, 500 mg in glass bottle
2 g in glass bottle
Legal Information
US Patent No. 6,921,735 and foreign equivalents apply. Sale of this product conveys to the buyer a limited-use research license. For full details of this license please see sigma-aldrich.com/materialicense. For questions, please contact us at aldrich@sial.com or Materia at info@materia-inc.com.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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