AG00DGPB

502964-52-5 | Grela's catalyst

AG00DGPB

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CAS Number	502964-52-5
Catalog Number	AG00DGPB(AGN-PC-0S7LN6)
Chemical Name	Grela's catalyst
IUPAC Name	[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium
InChI	InChI=1S/C21H26N2.C10H11NO3.2ClH.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;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h9-12H,7-8H2,1-6H3;3-7H,1-2H3;2*1H;/q;;;;+2/p-2
InChI Key	RQQSRSPQJIAORC-UHFFFAOYSA-L
MDL Number	MFCD28411645
Molecular Formula	C31H37Cl2N3O3Ru
Molecular Weight	671.6198
SMILES	CC1=CC(=C(C(=C1)C)N2CCN(C2=[Ru](=CC3=C(C=CC(=C3)[N+](=O)[O-])OC(C)C)(Cl)Cl)C4=C(C=C(C=C4C)C)C)C
Synonyms	502964-52-5, [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium, nitro-Grela, SCHEMBL1194744, AKOS030524786, CID11216043, CID 11216043,

Complexity	954
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	671.126g/mol
Formal Charge	0
Heavy Atom Count	40
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	671.625g/mol
Monoisotopic Mass	671.126g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	61.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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