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[ CAS No. 612-71-5 ] {[proInfo.proName]}

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Chemical Structure| 612-71-5
Chemical Structure| 612-71-5
Structure of 612-71-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 612-71-5 ]

CAS No. :612-71-5 MDL No. :MFCD00003060
Formula : C24H18 Boiling Point : -
Linear Structure Formula :- InChI Key :SXWIAEOZZQADEY-UHFFFAOYSA-N
M.W : 306.40 Pubchem ID :11930
Synonyms :

Calculated chemistry of [ 612-71-5 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 102.75
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.56
Log Po/w (XLOGP3) : 6.8
Log Po/w (WLOGP) : 6.69
Log Po/w (MLOGP) : 7.19
Log Po/w (SILICOS-IT) : 6.68
Consensus Log Po/w : 6.18

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.57
Solubility : 0.0000833 mg/ml ; 0.000000272 mol/l
Class : Poorly soluble
Log S (Ali) : -6.61
Solubility : 0.0000756 mg/ml ; 0.000000247 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.93
Solubility : 0.0000000357 mg/ml ; 0.0000000001 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 612-71-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 612-71-5 ]

* 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 [ 612-71-5 ]
  • Downstream synthetic route of [ 612-71-5 ]

[ 612-71-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 626-39-1 ]
  • [ 98-80-6 ]
  • [ 612-71-5 ]
  • [ 16372-96-6 ]
  • [ 103068-20-8 ]
Reference: [1] ChemPlusChem, 2014, vol. 79, # 9, p. 1278 - 1283
  • 2
  • [ 118727-34-7 ]
  • [ 612-71-5 ]
  • [ 343239-58-7 ]
Reference: [1] Journal of Physical Chemistry, 1996, vol. 100, # 42, p. 17079 - 17082
  • 3
  • [ 612-71-5 ]
  • [ 10450-60-9 ]
  • [ 151417-38-8 ]
YieldReaction ConditionsOperation in experiment
13.3% With iodine; sodium hydrogencarbonate; sodium thiosulfate; acetic acid In toluene Example 1
(Preparation of 1,3,5-tris(4-iodophenyl)benzene)
116 g of 1,3,5-triphenylbenzene, 19 mL of concentrated sulfuric acid as a catalyst, and 1520 mL of 80percent acetic acid as a reaction solvent were placed in a 2 L capacity flask, and the mixture was heated to a temperature of 70°C with stirring.
Then, 143 g of iodine and 69.3g of orthoperiodic acid were added 1/10 at a time over about 2 hours and a half into a flask, followed by reacting for 6 hours with stirring, to obtain a reaction product containing white precipitates.
Toluene was added to the reaction mixture to dissolve the precipitates therein, and the toluene layer was separated from the water layer.
The toluene layer was washed with an aqueous solution of sodium hydrogencarbonate and then with an aqueous solution of sodium thiosulfate.
The organic layer was then concentrated and subjected to silica gel chromatography and the reaction product was separated, which was recrystallized from ethanol/toluene/, thereby providing 34.6g of desired 1,3,5-tris(4-iodophenyl)benzene as white needle crystals.
The yield was 13.3percent.
Reference: [1] Patent: EP1826837, 2007, A1,
  • 4
  • [ 109-63-7 ]
  • [ 98-86-2 ]
  • [ 54435-79-9 ]
  • [ 612-71-5 ]
  • [ 448-61-3 ]
  • [ 65-85-0 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 5439,5443
[2] Journal of the Chemical Society, 1935, p. 1389
  • 5
  • [ 626-39-1 ]
  • [ 98-80-6 ]
  • [ 612-71-5 ]
  • [ 16372-96-6 ]
  • [ 103068-20-8 ]
Reference: [1] ChemPlusChem, 2014, vol. 79, # 9, p. 1278 - 1283
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