[ CAS No. 1392422-47-7 ]

Name: 1392422-47-7|2,5-Bis(2-ethylhexyl)-3,6-bis(5-(trimethylstannyl)thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione|95%
Brand: Ambeed
SKU: A131395
Rating: 97 (28 reviews)

{[proInfo.proName]} ,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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Quality Control of [ 1392422-47-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1392422-47-7 ]

SDS Specification

Alternatived Products of [ 1392422-47-7 ]

Product Details of [ 1392422-47-7 ]

CAS No. :	1392422-47-7	MDL No. :	MFCD29919054
Formula :	C₃₆H₅₆N₂O₂S₂Sn₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXZZSZDCOCQKCS-UHFFFAOYSA-N
M.W :	850.39 g/mol	Pubchem ID :	118989018
Synonyms :

Calculated chemistry of [ 1392422-47-7 ]

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.61
Num. rotatable bonds :	16
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	205.18
TPSA :	100.48 Å²

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) :	-3.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	11.56
Log Po/w (WLOGP) :	9.53
Log Po/w (MLOGP) :	6.15
Log Po/w (SILICOS-IT) :	11.36
Consensus Log Po/w :	7.72

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-11.64
Solubility :	0.0000000019 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.66
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.39
Solubility :	0.0000000003 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.63

Safety of [ 1392422-47-7 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P262-P264-P270-P271-P273-P280-P284-P301+P310+P330-P302+P352+P310-P304+P340+P310-P314-P361+P364-P391-P403+P233-P405-P501	UN#:	3146
Hazard Statements:	H300+H310+H330-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1392422-47-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 1392422-47-7 ]
Downstream synthetic route of [ 1392422-47-7 ]

[ 1392422-47-7 ] Synthesis Path-Upstream 1~2

1
[ 1185885-86-2 ]
[ 1066-45-1 ]
[ 1392422-47-7 ]

Reference： [1] Journal of Materials Chemistry A, 2014, vol. 2, # 18, p. 6589 - 6597
[2] Journal of Polymer Science, Part A: Polymer Chemistry, 2014, vol. 52, # 16, p. 2356 - 2366
[3] Journal of Materials Chemistry A, 2018, vol. 6, # 42, p. 20904 - 20915

2
[ 18908-66-2 ]
[ 1392422-47-7 ]

Reference： [1] Journal of Polymer Science, Part A: Polymer Chemistry, 2014, vol. 52, # 16, p. 2356 - 2366
[2] Journal of Materials Chemistry A, 2018, vol. 6, # 42, p. 20904 - 20915

[ 1392422-47-7 ] Synthesis Path-Downstream 1~8

1
[ 1185885-86-2 ]
[ 1066-45-1 ]
[ 1392422-47-7 ]

Reference： [1]Journal of Materials Chemistry A,2014,vol. 2,p. 6589 - 6597
[2]Journal of Polymer Science, Part A: Polymer Chemistry,2014,vol. 52,p. 2356 - 2366
[3]Journal of Materials Chemistry A,2018,vol. 6,p. 20904 - 20915

2
3,6-dithiophen-2-yl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione [ No CAS ]
[ 18908-66-2 ]
[ 1392422-47-7 ]

Reference： [1]Journal of Polymer Science, Part A: Polymer Chemistry,2014,vol. 52,p. 2356 - 2366
[2]Journal of Materials Chemistry A,2018,vol. 6,p. 20904 - 20915

3
[ 6132-37-2 ]
[ 1392422-47-7 ]
[ 1597492-86-8 ]

Reference： [1]Journal of Materials Chemistry A,2014,vol. 2,p. 6589 - 6597

4
[ 1193092-32-8 ]
[ 1392422-47-7 ]
C₇₀H₈₂N₄O₆S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
56%	With tetrakis(triphenylphosphine) palladium(0); In toluene; at 110℃; for 12h;Inert atmosphere;	General procedure: Tetrakis (triphenylphosphine)palladium (0) [Pd(PPh3)4] (10 mg)was added under nitrogen to a solution of 6-bromo-2-octyl-benzo[de]isoquinoline-1,3-dione (1) (109 mg, 0.28 mmol) and 4,7-bis-(5-trimethylstannanyl-thiophen-2-yl)-benzo [1,2,5] thiadiazole (2)(80 mg, 0.13 mmol) in toluene (40 mL) and stirred at 110 C 12 hlater, the mixturewas quenched withwater (100 mL) and extractedwith dichloromethane (DCM) three times (3 x 100 mL). The obtainedorganic layers was then dried over anhydrous magnesiumsulfate (MgSO4). After that the solvent was removed and the residueswas purified with column chromatography using a mixture ofhexane and DCM (V:V = 1:1) as eluent to obtained NI-BT as red solidwith a yield of 62%.

Reference： [1]Dyes and Pigments,2017,vol. 137,p. 43 - 49

5
[ 12080-32-9 ]
[ 1392422-47-7 ]
C₁₅₂H₂₀₀N₈O₈Pt₄S₈ [ No CAS ]

Reference： [1]Journal of Materials Chemistry C,2019,vol. 7,p. 3802 - 3810

6
[ 1392422-47-7 ]
C₁₆H₁₅BrN₄O [ No CAS ]
C₆₂H₆₈N₁₀O₄S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tris-(dibenzylideneacetone)dipalladium(0); tris-(o-tolyl)phosphine; In chlorobenzene; at 120℃; for 12h;Schlenk technique; Inert atmosphere;	The schematic diagram of the synthesis path of the conjugated small molecule semiconductor material M1 is shown in FIG. 3, and the specific steps are as follows: In a 100 ml Schlenk bottle, add the brominated monomer cyanated azaindolinone (0.102g, 0.28mmol), The tin monomer thiophenepyrrolopyrrole (0.1g, 0.12mmol) and the solvent chlorobenzene (10mL) were replaced with nitrogen for 30 minutes to remove the air in the reaction flask, and then 2% catalyst Pd2 (dba) 3 and 8% P were added (o-tol) 3, react at 120 C for 12 hours, cool to room temperature, add water, extract with chloroform, collect organic layer, dry, spin-evaporate, and finally purify through column to obtain conjugated small molecule semiconductor material M1

Reference： [1]Patent: CN110790776,2020,A .Location in patent: Paragraph 0035; 0036

7
[ 15862-18-7 ]
[ 1392422-47-7 ]
3,6-bis(5-(5′-bromo-[2,2′-bipyridin]-5-yl)-thiophen-2-yl)-2,5-bis(2-ethylhexyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione [ No CAS ]

Reference： [1]Macromolecules,2020,vol. 53,p. 2454 - 2463

8
[ 92-86-4 ]
[ 1392422-47-7 ]
3,6-bis(5-(4′-bromo-[1,1′-biphenyl]-4-yl)thiophen-2-yl)-2,5-bis-(2-ethylhexyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione [ No CAS ]

Reference： [1]Macromolecules,2020,vol. 53,p. 2454 - 2463

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[ CAS No. 1392422-47-7 ]

Quality Control of [ 1392422-47-7 ]

Related Doc. of [ 1392422-47-7 ]

Product Details of [ 1392422-47-7 ]

Calculated chemistry of [ 1392422-47-7 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1392422-47-7 ]

Application In Synthesis of [ 1392422-47-7 ]

[ 1392422-47-7 ] Synthesis Path-Upstream 1~2

[ 1392422-47-7 ] Synthesis Path-Downstream 1~8

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