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[ CAS No. 870987-63-6 ] {[proInfo.proName]}

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Chemical Structure| 870987-63-6
Chemical Structure| 870987-63-6
Structure of 870987-63-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 870987-63-6 ]

CAS No. :870987-63-6 MDL No. :MFCD27952556
Formula : C42H34F16IrN4P Boiling Point : -
Linear Structure Formula :- InChI Key :ZUCAVAHGAUORTF-UHFFFAOYSA-N
M.W : 1121.91 Pubchem ID :138376498
Synonyms :

Calculated chemistry of [ 870987-63-6 ]

Physicochemical Properties

Num. heavy atoms : 64
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.24
Num. rotatable bonds : 4
Num. H-bond acceptors : 16.0
Num. H-bond donors : 0.0
Molar Refractivity : 211.65
TPSA : 53.86 Ų

Pharmacokinetics

GI absorption : High
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) : -1.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 15.81
Log Po/w (WLOGP) : -0.23
Log Po/w (MLOGP) : 6.92
Log Po/w (SILICOS-IT) : 7.98
Consensus Log Po/w : 6.1

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -16.77
Solubility : 0.0 mg/ml ; 1.7e-17 mol/l
Class : Insoluble
Log S (Ali) : -17.09
Solubility : 0.0 mg/ml ; 8.16e-18 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -11.0
Solubility : 0.0000000113 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.71

Safety of [ 870987-63-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 870987-63-6 ]

* 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 [ 870987-63-6 ]
  • Downstream synthetic route of [ 870987-63-6 ]

[ 870987-63-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 870987-64-7 ]
  • [ 72914-19-3 ]
  • [ 870987-63-6 ]
YieldReaction ConditionsOperation in experiment
75%
Stage #1: for 15 h; Reflux; Inert atmosphere
Bis-(μ)-chlorotetrakis(2-(4,6-difluoromethylphenyl)-pyridinato-C2,N)diiridium(III) (0.09 mmol, 0.13 g) was heated to reflux with 4,4’-di-tert-butyl-2,2’-dipyridyl (0.20 mmol, 0.054g) in ethylene glycol (6.0 mL) under nitrogen with constant stirring for 15h. Upon cooling to room temperature, the mixture was transferred to a separatory funnel with water (60 mL) and washed with hexanes (3×30 mL). The aqueous layer was heated to 85 °C for 5 min to remove residual hexanes. A 10 mL aqueous ammonium hexafluorophosphate solution (1.0g in 10 mL deionized water) was added to the reaction mixture, producing a yellow-green amorphous powder. This precipitate was filtered, dried, and recrystallized by acetone:pentane vapor diffusion, giving the pure product, [Ir(dF(CF3)ppy)2(dtbbpy)]-(PF6). Yield: 0.15 g (75percent).
121 mg
Stage #1: at 150℃; for 15 h; Inert atmosphere
General procedure: Heteroleptic iridium 4xy were synthesized in a two-step procedure[42,43]. In the first step, chloro-bridged dimer was synthesized by charging a two-necked reaction flask with magnetic stir bar, iridium(III) chloride (1 equiv), ligand (2.26 equiv), and a 2:1 v:v mixture of 2-methoxyethanol/water. The mixture was degased with Ar (via Ar bubbling) and heated under reflux at 120 °C with constant stirring overnight. The reaction mixture cooled to room temperature and filtered. The precipitate was washed with water (3x10 mL), dried in air and taken onto the second step without further purification unless noted. In the second step, the chloro bridging dimer (1 equiv), bipyridyl ligand (2.2 equiv) and ethylene glycol were placed in a two-necked flask and then flushed with Ar. The mixture was heated at 150 °C for 15 h and then cooled. The cooled reaction mixture was washed hexane (3 10 mL) and mixture was heated to 85 °C for 5 min to remove residual hexane. Aqueous ammonium hexafluorophosphate (sat. solution) was added to the reaction mixture causing the iridium-PF6 salt to precipitate,which was filtered, dried and recrystallized (acetone/ether).
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 15, p. 7642 - 7651
[2] Tetrahedron Letters, 2018, vol. 59, # 21, p. 2046 - 2049
[3] Journal of Organometallic Chemistry, 2015, vol. 776, p. 51 - 59
  • 2
  • [ 17084-13-8 ]
  • [ 870987-64-7 ]
  • [ 72914-19-3 ]
  • [ 870987-63-6 ]
Reference: [1] Organic Letters, 2018,
  • 3
  • [ 387827-64-7 ]
  • [ 72914-19-3 ]
  • [ 870987-63-6 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 44, p. 11314 - 11318
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