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K19 Dye (Sensitizer), 85%

CAT: 0565-35347Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0565-35347Size:25 mg
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Description
Part C
CAS Number
847665-45-6
Storage Temperature
8 - 25°C

Chemical Information

Cis-bis(thiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylic acid)(4,4'-bis(phexyloxystyryl)-2,2'-bipyridine)ruthenium(II)
CAS Number847665-45-6
PubChem CID155905579
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-(4-hexoxyphenyl)ethenyl]-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
Molecular FormulaC52H52N6O6RuS2
Molecular Weight1022.2
Topological Polar Surface Area211
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Heavy Atom Count67
Formal Charge0
Complexity1350
SMILES
CCCCCCOC1=CC=C(C=C1)/C=C/C2=CC(=NC=C2)C3=NC=CC(=C3)/C=C/C4=CC=C(C=C4)OCCCCCC.C1=CN=C(C=C1C(=O)O)C2=NC=CC(=C2)C(=O)O.C(=S)=[N-].C(=S)=[N-].[Ru+2]
InChI
InChI=1S/C38H44N2O2.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-27-41-35-19-15-31(16-20-35)11-13-33-23-25-39-37(29-33)38-30-34(24-26-40-38)14-12-32-17-21-36(22-18-32)42-28-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h11-26,29-30H,3-10,27-28H2,1-2H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2/b13-11+,14-12+;;;;
InChIKey
HBARXZGSEMEPLK-BPSJQPAOSA-N
Chemical Structure
2D Structure
2D structure of Cis-bis(thiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylic acid)(4,4'-bis(phexyloxystyryl)-2,2'-bipyridine)ruthenium(II)
CAS: 847665-45-6
CID: 155905579
Formula: C52H52N6O6RuS2
MW: 1022.2
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1022.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Exact Mass1022.243316
Monoisotopic Mass1022.243316
Topological Polar Surface Area211 Ų
Heavy Atom Count67
Formal Charge0
Complexity1350
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes