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CAS Number

1414707-08-6

Synonyms

Dichloro-[4-[ (4-ethyl-4-methylpiperazin-4-ium-1-yl) methyl]-1,3-bis (2,4,6-trimethylphenyl) imidazolidin-2-ylidene]-[ (2-propan-2-yloxyphenyl) methylidene]ruthenium; chloride

Purity

95%

Smiles

CC[N+]1(CCN(CC1)CC2CN(C(=[Ru](=CC3=CC=CC=C3OC(C)C)(Cl)Cl)N2C4=C(C=C(C=C4C)C)C)C5=C(C=C(C=C5C)C)C)C.[Cl-]

Chemical Information

(1,3-Bis(2,4,6-trimethylphenyl)-4-((4-ethyl-4-methylpiperazin-1-ium-1-yl)methyl)imidazolidin-2-ylidene)-(2-i-propoxybenzylidene)dichlororuthenium(II) chloride

CAS Number	1414707-08-6
PubChem CID	134128834
IUPAC Name	dichloro-[4-[(4-ethyl-4-methylpiperazin-4-ium-1-yl)methyl]-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[(2-propan-2-yloxyphenyl)methylidene]ruthenium chloride
Molecular Formula	C39H55Cl3N4ORu
Molecular Weight	803.3
Topological Polar Surface Area	19
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Heavy Atom Count	48
Formal Charge	0
Complexity	1130

SMILES

CC[N+]1(CCN(CC1)CC2CN(C(=[Ru](=CC3=CC=CC=C3OC(C)C)(Cl)Cl)N2C4=C(C=C(C=C4C)C)C)C5=C(C=C(C=C5C)C)C)C.[Cl-]

InChI

InChI=1S/C29H43N4.C10H12O.3ClH.Ru/c1-9-33(8)12-10-30(11-13-33)18-27-19-31(28-23(4)14-21(2)15-24(28)5)20-32(27)29-25(6)16-22(3)17-26(29)7;1-8(2)11-10-7-5-4-6-9(10)3;;;;/h14-17,27H,9-13,18-19H2,1-8H3;3-8H,1-2H3;3*1H;/q+1;;;;;+2/p-3

InChIKey

BDCPOCRCZBKEIS-UHFFFAOYSA-K

Chemical Structure

2D Structure

CAS: 1414707-08-6

CID: 134128834

Formula: C39H55Cl3N4ORu

MW: 803.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	803.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	802.248486
Monoisotopic Mass	802.248486
Topological Polar Surface Area	19 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1130
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
A3210	AquaMet

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