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Chemistry
Organic Building Blocks
Benzene Compounds
Diindeno[1,2,3-cd:1',2',3'-lm]perylene
Chemistry
Organic Building Blocks
Benzene Compounds

[ CAS No. 188-94-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 188-94-3
Chemical Structure| 188-94-3
Structure of 188-94-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 188-94-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 188-94-3 ]

SDS Specification
Alternatived Products of [ 188-94-3 ]

Product Details of [ 188-94-3 ]

CAS No. :188-94-3 MDL No. :MFCD00003812
Formula : C32H16 Boiling Point : -
Linear Structure Formula :- InChI Key :BKMIWBZIQAAZBD-UHFFFAOYSA-N
M.W : 400.47 Pubchem ID :96712
Synonyms :

Calculated chemistry of [ 188-94-3 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 32
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 136.51
TPSA : 0.0 Ų

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) : -2.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.91
Log Po/w (XLOGP3) : 8.41
Log Po/w (WLOGP) : 9.03
Log Po/w (MLOGP) : 8.36
Log Po/w (SILICOS-IT) : 9.2
Consensus Log Po/w : 7.78

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -8.36
Solubility : 0.00000174 mg/ml ; 0.0000000044 mol/l
Class : Poorly soluble
Log S (Ali) : -8.28
Solubility : 0.00000211 mg/ml ; 0.0000000053 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -13.2
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.84

Safety of [ 188-94-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 188-94-3 ]

* 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 [ 188-94-3 ]
  • Downstream synthetic route of [ 188-94-3 ]

[ 188-94-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 206-44-0 ]
  • [ 188-94-3 ]
YieldReaction ConditionsOperation in experiment
46.7% With sodium amide In N,N-dimethyl acetamide at 162.5 - 165.5℃; for 10 h; Inert atmosphere In advance the flake raw materials of sodium amide into powder, grinding process should pay attention to prevent sodium sesame absorption;20 g of fluoranthene, 10 g of powdered sodium amide, 60 g of N, N-dimethylacetamide were added to the first reaction vessel,Using nitrogen protection, slowly warming to 164 ± 1.5 ,And the mixture was stirred for 10 hours to obtain a mixed solution containing indene perylene in dark blue and black,Heating and heating process kept stirring;The mixed solution containing indene perylene was cooled to 10 ° C, and 60 g of absolute ethanol was slowly added dropwise to the mixed solution containing indene perylene. The temperature of the solution was less than or equal to 20 ° C, and the temperature of the solution to be mixed was not increased , Then slowly add 80g water, resulting in deep red solid precipitation, dripping process temperature ≤ 20 , room temperature stirring 6h, filter, filter cake washed to neutral,Dried at 80 for 6h to obtain 15 g of crude indene perylene, the yield was 75.7percent.After the crude indene perylene was pulverized into a powder,Was added to the second reaction vessel, 150 g of toluene was added, and the mixture was heated to toluene and maintained in a reflux state for 3 hours. The filter cake was dried at 80 ° C for 4 hours to obtain 6 g of the first material in the form of a magenta solid powder in a yield of 40 percent. The content of indene perylene was 96.2percent by liquid phase.The first material was added to the third reaction vessel, 90 g of toluene was added, the mixture was heated to toluene and refluxed for 3 hours. The filter cake was dried at 80C for 4 hours to obtain 2.8 g of a second material having a magenta solid powder , The yield was 46.7percent. The content of indene perylene was determined by liquid chromatography to be 98.4percent.
Reference： [1] Patent: CN105001037, 2017, B, . Location in patent: Paragraph 0050-0055
[2] Chemische Berichte, 1937, vol. 70, p. 1603,1610
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 20, p. 1444
[4] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 20, p. 1445
  • 2
  • [ 198-55-0 ]
  • [ 71-43-2 ]
  • [ 188-94-3 ]
Reference： [1] Monatshefte fuer Chemie, 1951, vol. 82, p. 384
[2] Chemische Berichte, 1948, vol. 81, p. 52,55[3] Chemische Berichte, 1949, vol. 82, p. 46,55
[4] Monatshefte fuer Chemie, 1952, vol. 83, p. 1100,1497
  • 3
  • [ 206-44-0 ]
  • [ 91-17-8 ]
  • [ 188-94-3 ]
Reference： [1] Chemische Berichte, 1937, vol. 70, p. 1603,1610
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 20, p. 1445

Tags: 188-94-3 synthesis path| 188-94-3 SDS| 188-94-3 COA| 188-94-3 purity| 188-94-3 application| 188-94-3 NMR| 188-94-3 COA| 188-94-3 structure

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