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[ CAS No. 51364-51-3 ] {[proInfo.proName]}

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Chemical Structure| 51364-51-3
Chemical Structure| 51364-51-3
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Product Citations

Product Citations

Qing Yun Li ; Leigh Anna Hunt ; Kalpani Hirunika Wijesinghe , et al. DOI:

Abstract: Strong photoinduced oxidants are important to organic synthesis and solar energy conversion, to chemical fuels or electric. For these applications, visible light absorption is important to solar energy conversion and long-lived excited states are needed to drive catalysis. With respect to these desirable qualities, a series of five 5,6-dicyano[2,1,3]benzothiadiazole (DCBT) dyes are examined as organic chromophores that can serve as strong photooxidants in catalytic systems. The series utilizes a DCBT core with aryl groups on the periphery with varying electron donation strengths relative to the core. The dyes are studied via both steady-state and transient absorption and emission studies. Additionally, computational analysis, voltammetry, crystallography, and absorption spectroelectrochemistry are also used to better understand the behavior of these dyes. Ultimately, a strong photooxidant is arrived at with an exceptionally long excited state lifetime for an organic chromophore of 16 μs. The long-lived excited state photosensitizer is well-suited for use in catalysis, and visible light driven photosensitized water oxidation is demonstrated using a water-soluble photosensitizer.

Purchased from AmBeed: ; ; ; ; ; ; ; ; ; ; ; 51364-51-3 ; 538-75-0 ; 584-08-7 ; 1122-91-4 ; 123-30-8 ; 108-88-3 ; 109-77-3 ; 64-19-7 ; 603-35-0

Product Details of [ 51364-51-3 ]

CAS No. :51364-51-3 MDL No. :MFCD00013310
Formula : C51H42O3Pd2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CYPYTURSJDMMMP-WVCUSYJESA-N
M.W : 915.72 Pubchem ID :9811564
Synonyms :
Chemical Name :Tris(dibenzylideneacetone)dipalladium(0)

Calculated chemistry of [ 51364-51-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 56
Num. arom. heavy atoms : 36
Fraction Csp3 : 0.0
Num. rotatable bonds : 12
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 227.88
TPSA : 51.21 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 12.35
Log Po/w (WLOGP) : 11.29
Log Po/w (MLOGP) : 7.22
Log Po/w (SILICOS-IT) : 4.51
Consensus Log Po/w : 7.07

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -12.98
Solubility : 0.0000000001 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -13.44
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -5.05
Solubility : 0.00818 mg/ml ; 0.00000893 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.03

Safety of [ 51364-51-3 ]

Signal Word:Danger Class:9
Precautionary Statements:P201-P202-P264-P270-P280-P301+P312-P308+P313-P330-P403-P501 UN#:3077
Hazard Statements:H302-H350-H411 Packing Group:Ⅲ
GHS Pictogram:
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