[ CAS No. 676525-77-2 ] {[proInfo.proName]}

Name: 676525-77-2|[Ir(dtbbpy)(ppy)2]PF6|97%
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Quality Control of [ 676525-77-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 676525-77-2 ]

Product Details of [ 676525-77-2 ]

CAS No. :	676525-77-2	MDL No. :	MFCD27952560
Formula :	C₄₀H₄₀F₆IrN₄P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VCIVELSSYHAWGC-UHFFFAOYSA-N
M.W :	913.95	Pubchem ID :	60146995
Synonyms :

Calculated chemistry of [ 676525-77-2 ]

Physicochemical Properties

Num. heavy atoms :	52
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	201.44
TPSA :	53.86 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) :	-2.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	13.64
Log Po/w (WLOGP) :	-7.44
Log Po/w (MLOGP) :	5.26
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	3.26

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-14.31
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-14.84
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.92
Solubility :	0.00000109 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.41

Safety of [ 676525-77-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 676525-77-2 ]

* 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 [ 676525-77-2 ]
Downstream synthetic route of [ 676525-77-2 ]

[ 676525-77-2 ] Synthesis Path-Upstream 1~6

1
[ 72914-19-3 ]
[ 676525-77-2 ]

Yield	Reaction Conditions	Operation in experiment
77%	Stage #1: at 150℃; for 15 h; Inert atmosphere	A magnetically stirred suspension of 4,4’-di-tert-butyl-2,2’-dipyridyl (118 mg, 0.44 mmol) and tetrakis(2-phenylpyridine-C₂,N’)(μ-dichloro)-diiridium (214 mg, 0.2 mmol) in 10 mL of 1,2-ethanediol under nitrogen was heated to 150 °C. The mixture was kept at this temperature for 15h. All the solids dissolved to yield a clear, yellow solution. After cooling the mixture to room temperature, 150 mL of water was added. The excess of bipyridine ligand was removed through three extractions with diethyl ether (50 mL), and the aqueous layer was subsequently heated to 60-70 °C. NH₄PF₆ (1 g) in 10 mL of water was added, and the PF₆ salt of the chromophore immediately precipitated. After cooling the suspension to 5 °C, the yellow solid was separated through filtration, dried, and recrystallized through acetonitrile/ether diffusion. Yield: 280 mg (77percent).
66%	Stage #1: at 150℃; for 15 h; Inert atmosphere	Synthesis of [Ir(ppy)2(dtbbpy)](PF6) was adapted from literature procedures6 for the analogousunsubstituted complex. A stirred suspension of 4,4-di-tert-butyl-2,2-dipyridyl (0.44 g, 0.88mmol) and tetrakis(2-phenylpyridine-C,N)(µ-dichloro)diiridium, A (0.428g, 0.400 mmol) in 20mL of 1,2-ethanediol under nitrogen was heated to 150 °C for 15 h. All the solids dissolved toyield a clear, yellow solution. After cooling the mixture to room temperature, 200 mL of waterwere added. The excess of the bipyridine ligand was removed through three extractions withdiethyl ether (3 × 50 mL), and the aqueous layer was subsequently heated to 70 °C. NH4PF6 (2 g)in 20 mL of water was added, and the PF6 salt of the iridium complex immediately precipitated.After cooling the suspension to 5 °C, the yellow solid was separated through filtration, dried, andrecrystallized through acetonitrile/ether. Yield: 0.50 g (66percent). 1H NMR (acetone-d6, 400 MHz):δ 8.88 (d, J =2.0 Hz, dtb-bpy-H3, 2H), 8.24 (ppy-H6, pyridine, 2H, d, J = 8), 7.99-7.93 ( m,dtb-bpy-H6, 2H, ppy-H5, pyridine, 2H), 7.90 (ppy-H3, phenyl, 2H, dd, J = 7.2, 0.8 Hz), 7.79(ppy-H6, phenyl, 2H, d, J = 6 Hz), 7.71 (dtb-bpy-H5, 2H, dd, J = 6.0, 2.0 Hz), 7.14 (ppy-H4,pyridine, 2H, dt, J = 7.2, 1.6 Hz), 7.04 (ppy-H4, phenyl, 2H, dt, J= 7.6, 0.8 Hz), 6.91 (ppy-H5,phenyl, 2H, dt, J = 6.8, 1.2 Hz), 6.34 (ppy-H3, pyridine, 2H, d, J = 8), 1.42 (18H, s).HRMS (ESI) m/z calculated for C40H40N4Ir+ ([M - PF6]+) 769.2876, found 769.2866.

Reference： [1] Tetrahedron Letters, 2018, vol. 59, # 21, p. 2046 - 2049
[2] Journal of the American Chemical Society, 2018,
[3] Organic and Biomolecular Chemistry, 2015, vol. 13, # 2, p. 447 - 451
[4] Beilstein Journal of Organic Chemistry, 2016, vol. 12, p. 2636 - 2643
[5] Chemical Communications, 2015, vol. 51, # 89, p. 16033 - 16036

2
[ 17084-13-8 ]
[ 72914-19-3 ]
[ 676525-77-2 ]

Reference： [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 38, p. 9088 - 9092

3
[ 870987-64-7 ]
[ 72914-19-3 ]
[ 676525-77-2 ]

Reference： [1] Chemistry - A European Journal, 2018, vol. 24, # 44, p. 11314 - 11318

4
[ 72914-19-3 ]
[ 676525-77-2 ]

Reference： [1] Journal of the American Chemical Society, 2004, vol. 126, # 43, p. 14129 - 14135

5
[ 26042-63-7 ]
[ 72914-19-3 ]
[ 676525-77-2 ]

Reference： [1] Chemistry - A European Journal, 2013, vol. 19, # 20, p. 6340 - 6349

6
[ 26042-63-7 ]
[ 72914-19-3 ]
[ 676525-77-2 ]

Reference： [1] Journal of Materials Chemistry C, 2018, vol. 6, # 24, p. 6385 - 6397

[ 676525-77-2 ] Synthesis Path-Downstream 1~10

1
ammonium hexafluorophosphate [ No CAS ]
[iridium(III)(μ-chloro)(2-phenylpyridine)2]2 [ No CAS ]
[ 72914-19-3 ]
[ 676525-77-2 ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 14129 - 14135

2
[iridium(III)(μ-chloro)(2-phenylpyridine)2]2 [ No CAS ]
[ 26042-63-7 ]
[ 72914-19-3 ]
[ 676525-77-2 ]

Reference： [1]Chemistry - A European Journal,2013,vol. 19,p. 6340 - 6349

3
[iridium(III)(μ-chloro)(2-phenylpyridine)2]2 [ No CAS ]
ammonium hexafluorophosphate [ No CAS ]
[ 72914-19-3 ]
[ 676525-77-2 ]

Yield	Reaction Conditions	Operation in experiment
77%		A magnetically stirred suspension of 4,4?-di-tert-butyl-2,2?-dipyridyl (118 mg, 0.44 mmol) and tetrakis(2-phenylpyridine-C2,N?)(mu-dichloro)-diiridium (214 mg, 0.2 mmol) in 10 mL of 1,2-ethanediol under nitrogen was heated to 150 C. The mixture was kept at this temperature for 15h. All the solids dissolved to yield a clear, yellow solution. After cooling the mixture to room temperature, 150 mL of water was added. The excess of bipyridine ligand was removed through three extractions with diethyl ether (50 mL), and the aqueous layer was subsequently heated to 60-70 C. NH4PF6 (1 g) in 10 mL of water was added, and the PF6 salt of the chromophore immediately precipitated. After cooling the suspension to 5 C, the yellow solid was separated through filtration, dried, and recrystallized through acetonitrile/ether diffusion. Yield: 280 mg (77%).
66%		Synthesis of [Ir(ppy)2(dtbbpy)](PF6) was adapted from literature procedures6 for the analogousunsubstituted complex. A stirred suspension of 4,4-di-tert-butyl-2,2-dipyridyl (0.44 g, 0.88mmol) and tetrakis(2-phenylpyridine-C,N)(mu-dichloro)diiridium, A (0.428g, 0.400 mmol) in 20mL of 1,2-ethanediol under nitrogen was heated to 150 C for 15 h. All the solids dissolved toyield a clear, yellow solution. After cooling the mixture to room temperature, 200 mL of waterwere added. The excess of the bipyridine ligand was removed through three extractions withdiethyl ether (3 × 50 mL), and the aqueous layer was subsequently heated to 70 C. NH4PF6 (2 g)in 20 mL of water was added, and the PF6 salt of the iridium complex immediately precipitated.After cooling the suspension to 5 C, the yellow solid was separated through filtration, dried, andrecrystallized through acetonitrile/ether. Yield: 0.50 g (66%). 1H NMR (acetone-d6, 400 MHz):delta 8.88 (d, J =2.0 Hz, dtb-bpy-H3, 2H), 8.24 (ppy-H6, pyridine, 2H, d, J = 8), 7.99-7.93 ( m,dtb-bpy-H6, 2H, ppy-H5, pyridine, 2H), 7.90 (ppy-H3, phenyl, 2H, dd, J = 7.2, 0.8 Hz), 7.79(ppy-H6, phenyl, 2H, d, J = 6 Hz), 7.71 (dtb-bpy-H5, 2H, dd, J = 6.0, 2.0 Hz), 7.14 (ppy-H4,pyridine, 2H, dt, J = 7.2, 1.6 Hz), 7.04 (ppy-H4, phenyl, 2H, dt, J= 7.6, 0.8 Hz), 6.91 (ppy-H5,phenyl, 2H, dt, J = 6.8, 1.2 Hz), 6.34 (ppy-H3, pyridine, 2H, d, J = 8), 1.42 (18H, s).HRMS (ESI) m/z calculated for C40H40N4Ir+ ([M - PF6]+) 769.2876, found 769.2866.

Reference： [1]Tetrahedron Letters,2018,vol. 59,p. 2046 - 2049
[2]Journal of the American Chemical Society,2018,vol. 140,p. 15904 - 15915
[3]Organic and Biomolecular Chemistry,2015,vol. 13,p. 447 - 451
[4]Beilstein Journal of Organic Chemistry,2016,vol. 12,p. 2636 - 2643
[5]Chemical Communications,2015,vol. 51,p. 16033 - 16036

4
[iridium(III)(μ-chloro)(2-phenylpyridine)2]2 [ No CAS ]
ammonium hexafluorophosphate [ No CAS ]
4,4′-di-(tert-butyl)-2,2′-bipyridyl [ No CAS ]
[ 676525-77-2 ]

Reference： [1]Angewandte Chemie - International Edition,2016,vol. 55,p. 1872 - 1875
Angew. Chem.,2016,vol. 128,p. 1904 - 1907,4

5
ammonium hexafluorophosphate [ No CAS ]
[Ir(ppy)₂(dtb-bpy^*-)]⁰ [ No CAS ]
[ 676525-77-2 ]

Reference： [1]Journal of Organic Chemistry,2016,vol. 81,p. 6988 - 6994

6
[ 17084-13-8 ]
[iridium(III)(μ-chloro)(2-phenylpyridine)2]2 [ No CAS ]
[ 72914-19-3 ]
[ 676525-77-2 ]

Reference： [1]Organic and Biomolecular Chemistry,2016,vol. 14,p. 9088 - 9092

7
[iridium(III)(μ-chloro)(2-phenylpyridine)2]2 [ No CAS ]
[ 26042-63-7 ]
ammonium hexafluorophosphate [ No CAS ]
[ 72914-19-3 ]
[ 676525-77-2 ]

Reference： [1]Journal of Materials Chemistry C,2018,vol. 6,p. 6385 - 6397

8
ammonium hexafluorophosphate [ No CAS ]
[ 870987-64-7 ]
[ 72914-19-3 ]
[ 676525-77-2 ]

Reference： [1]Chemistry - A European Journal,2018,vol. 24,p. 11314 - 11318

9
[ 676525-77-2 ]
[Ir(ppy)₂(dtb-bpy^*-)]⁰ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 17646 - 17658

10
[ 676525-77-2 ]
[Ir(ppy)₂(dtb-bpy)] [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 17646 - 17658

Same Skeleton Products

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Historical Records

Related Parent Nucleus of
[ 676525-77-2 ]

Pyridines

[ 1607469-49-7 ]

(Ir[Me(Me)ppy]2(dtbpy))PF6

Similarity: 0.99

[ 2757085-01-9 ]

[4,4'-Bis-trifluoromethyl]bis[(4-fluorophenyl)pyridine]iridium(III) hexafluorophosphate

Similarity: 0.84

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[ CAS No. 676525-77-2 ] {[proInfo.proName]}

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[ 676525-77-2 ] Synthesis Path-Upstream 1~6

[ 676525-77-2 ] Synthesis Path-Downstream 1~10

Related Parent Nucleus of [ 676525-77-2 ]

Pyridines

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