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Ru(bpy)2(mcbpy-O-Su-ester)(PF6)2

CAT: 0572-TRC-R701563-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R701563-50MGSize:50 mg
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CAS Number
136724-73-7
Synonyms
(OC-6-33)-Bis(2,2'-bipyridine-κN1,κN1')[1-[[(4'-methyl[2,2'-bipyridin]-4-yl-κN1,κN1')carbonyl]oxy]-2,5-pyrrolidinedione]ruthenium(2+) hexafluorophosphate(1-);
Hazard Statement
No Data Available
Smiles
O=C(ON1C(CCC1=O)=O)C2=CC=[N]3C(C4=[N](C=CC(C)=C4)[Ru+2]356([N]7=C(C=CC=C7)C8=[N]6C=CC=C8)[N]9=C(C=CC=C9)C%10=[N]5C=CC=C%10)=C2.[F-][P+5]([F-])([F-])([F-])([F-])[F-].[F-][P+5]([F-])([F-])([F-])([F-])[F-]
Molecular Formula
C36H29N7O4Ru • 2(F6P)
Molecular Weight
1014.65
InChI
InChI=1S/C16H13N3O4.2C10H8N2.2F6P.Ru/c1-10-4-6-17-12(8-10)13-9-11(5-7-18-13)16(22)23-19-14(20)2-3-15(19)21;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;/h4-9H,2-3H2,1H3;2*1-8H;;;/q;;;2*-1;+2
Shipping Conditions
Room Temperature

Chemical Information

Ru(bpy)2(mcbpy-O-Su-ester)(PF6)2
CAS Number136724-73-7
PubChem CID16218819
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
Molecular FormulaC36H29F12N7O4P2Ru
Molecular Weight1014.7
Topological Polar Surface Area141
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count24
Rotatable Bond Count6
Heavy Atom Count62
Formal Charge0
Complexity662
SMILES
CC1=CC(=NC=C1)C2=NC=CC(=C2)C(=O)ON3C(=O)CCC3=O.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2]
InChI
InChI=1S/C16H13N3O4.2C10H8N2.2F6P.Ru/c1-10-4-6-17-12(8-10)13-9-11(5-7-18-13)16(22)23-19-14(20)2-3-15(19)21;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;/h4-9H,2-3H2,1H3;2*1-8H;;;/q;;;2*-1;+2
InChIKey
UQJZJWDQEYXDCR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ru(bpy)2(mcbpy-O-Su-ester)(PF6)2
CAS: 136724-73-7
CID: 16218819
Formula: C36H29F12N7O4P2Ru
MW: 1014.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1014.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count24
Rotatable Bond Count6
Exact Mass1015.060805
Monoisotopic Mass1015.060805
Topological Polar Surface Area141 Ų
Heavy Atom Count62
Formal Charge0
Complexity662
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count6
Compound Is CanonicalizedYes

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