[ CAS No. 91804-75-0 ] {[proInfo.proName]}

Name: 91804-75-0|1,10-Phenanthroline-5-carbaldehyde|95%
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SKU: A552778
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Quality Control of [ 91804-75-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 91804-75-0 ]

Product Details of [ 91804-75-0 ]

CAS No. :	91804-75-0	MDL No. :	MFCD20528237
Formula :	C₁₃H₈N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YKZOGTMQUSLNBU-UHFFFAOYSA-N
M.W :	208.22	Pubchem ID :	71463897
Synonyms :

Calculated chemistry of [ 91804-75-0 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.43
TPSA :	42.85 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.249 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.75 mg/ml ; 0.0036 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00229 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Safety of [ 91804-75-0 ]

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 [ 91804-75-0 ]

* 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 [ 91804-75-0 ]
Downstream synthetic route of [ 91804-75-0 ]

[ 91804-75-0 ] Synthesis Path-Upstream 1~1

1
[ 3002-78-6 ]
[ 91804-75-0 ]

Yield	Reaction Conditions	Operation in experiment
69.72%	With selenium(IV) oxide In 1,2-dichloro-benzene for 4 h; Reflux	A solution of 5.15 mmol of 5-methyl-phenanthroline and 12.43 mmol of selenium dioxide in 80 mL of o-dichlorobenzene was refluxed for 4 hours, cooled to room temperature and filtered through celite. The filtrate was treated with 200 mL of 1 mol / L hydrochloric acid Sub-four extraction, collectionPhase; adjusting the pH of the aqueous phase to neutral after extraction with 250mL of dichloromethane five times, the organic layer was collected; organic layer was collected by adding 0.5g of anhydrous magnesium sulfate shake, standing at room temperature for 20min, filtered spin Dried to give 0.753g of 5-aldehyde phenanthroline in a yield of 69.72percent;

Reference： [1] Patent: CN107417732, 2017, A, . Location in patent: Paragraph 0040; 0041

[ 91804-75-0 ] Synthesis Path-Downstream 1~27

2
[ 1071948-01-0 ]
[ 91804-75-0 ]
C₅₃H₈₃N₄O₉P [ No CAS ]

Reference： [1]Organic Letters,2008,vol. 10,p. 4847 - 4850

3
[ 95-54-5 ]
[ 91804-75-0 ]
2-(1,10-phenanthrolin-5-yl)benzo[d]imidazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%	With sodium hydrogensulfite; In N,N-dimethyl-formamide; at 150℃; for 6h;	To a one-necked flask was added 0.001 mol of o-phenylenediamine, 0.001 mol 5-formylphenanthroline And 0.002 mol of sodium hydrosulfite and add to 3 mL DMF to dissolve. At 150 deg.C, heated under reflux for 6 hours to give a brown solution, and a small amount of precipitate was formed. To the reaction mixture was added 30mL of water to produce a large number of yellow precipitate was suction filtered, the filter cake was washed with water several times,Vacuum drying. To obtain 0.255 g of a yellow powder, Yield 86%.

Reference： [1]Patent: CN105732723,2016,A .Location in patent: Paragraph 0044

4
[ 91804-75-0 ]
[Ru(2,2'-bipyridine)₂(2-(1,10-phenanthrolin-5-yl)benzo[d]imidazole)]²⁺ [ No CAS ]

Reference： [1]Patent: CN105732723,2016,A

5
[ 3002-78-6 ]
[ 91804-75-0 ]

Yield	Reaction Conditions	Operation in experiment
75%	With selenium(IV) oxide; In 1,2-dichloro-benzene; for 2h;Inert atmosphere;	Synthesis of 5-aldehyde-1,10-phenanthroline (5-CHO-phen):5-Methyl-1,10-phenanthroline (0.04 g, 0.2 mmol),Selenium dioxide (0.07g, 0.6mmol) and 1,2-dichlorobenzene(99%, 9.3 mL, 12.14 g, 82 mmol) was added to 100 mLIn a three-necked flask, reacted under nitrogen,After 2 hours of reaction, it was cooled to room temperature.The filtrate obtained by filtration was acidified with 1 mol/L hydrochloric acid, the acidified solution was washed with dichloromethane, and then neutralized with a saturated aqueous sodium hydrogencarbonate solution, and then extracted three times with 7 mL of dichloromethane. Remove water, filter, distill off solvent,Light grayish white solid5-aldehyde-1,10-phenanthroline;Yield: 0.3 g; yield: 75%;
69.72%	With selenium(IV) oxide; In 1,2-dichloro-benzene; for 4h;Reflux;	A solution of 5.15 mmol of 5-methyl-phenanthroline and 12.43 mmol of selenium dioxide in 80 mL of o-dichlorobenzene was refluxed for 4 hours, cooled to room temperature and filtered through celite. The filtrate was treated with 200 mL of 1 mol / L hydrochloric acid Sub-four extraction, collectionPhase; adjusting the pH of the aqueous phase to neutral after extraction with 250mL of dichloromethane five times, the organic layer was collected; organic layer was collected by adding 0.5g of anhydrous magnesium sulfate shake, standing at room temperature for 20min, filtered spin Dried to give 0.753g of 5-aldehyde phenanthroline in a yield of 69.72%;

Reference： [1]Patent: CN109053814,2018,A .Location in patent: Paragraph 0047; 0048
[2]Patent: CN107417732,2017,A .Location in patent: Paragraph 0040; 0041

6
[ 91804-75-0 ]
[ 74317-53-6 ]
C₄₁H₃₈N₆O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53.6%	With formic acid; In dichloromethane; at 45℃; for 24h;	Take 0.098g Rhodamine B hydrazide and 0.05g5-aldehyde-phenanthroline in a 100 ml round bottom flask,Add 30 ml of dichloromethane as a solvent, add a drop of formic acid, and heat to reflux at 45 C for 24 h.The solution changed from rose red to red, TLC detected the progress of the reaction, and new substances were produced.The spin-drying liquid is a red oil, a small amount of methanol is added, and after being placed in the refrigerator for a while,Take out, produce a white solid, suction filtration, filter cake washed several times with methanol, the filtrate is rose red,Drying in vacuo, the filter cake was taken to give a white powder. The yield was 53.6%.
	In ethanol; for 8h;Reflux;	0.22mmol of rhodamine B hydrazide and 0.22mmol of 5-aldehyde phenanthroline were dissolved in 20mL of ethanol, the mixture was stirred at reflux for 8 hours, cooled to room temperature, white solid was precipitated and filtered to give compound 3.

Reference： [1]Dalton Transactions,2019,vol. 48,p. 4788 - 4793
[2]Patent: CN108276454,2018,A .Location in patent: Paragraph 0034
[3]Patent: CN107417732,2017,A .Location in patent: Paragraph 0042; 0043

7
[ 17084-13-8 ]
[ 1008-89-5 ]
iridium(III) chloride trihydrate [ No CAS ]
[ 91804-75-0 ]
C₃₅H₂₄IrN₄O⁽¹⁺⁾*F₆P^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		(1) Preparation of chloro bridge dimerUnder the protection of nitrogen, 0.3528 g (1 mmol) IrCl3· 3H2O was added 2-ethoxyethanol and water in mixed solvent, 2-ethoxyethanol: water (V: V)=30:10 mL. Magnetic stirring for 15 min. After stirring evenly, add 321 muL (2.2 mmol) of 2-phenylpyridine. Heat to 120 C, reflux, stirring reaction 24 h. Afterwards, stopping the reaction, cooling to room temperature, filtered to obtain precipitation, precipitation for respectively 30 ml secondary de-ionized water, 30 ml of ethanol and 30 ml hexane washing, 50 C in a drying cabinet of the vacuum dries 12 h to drying, to obtain the red-orange powder chloride bridged dimer;(2) synthesis of iridium complexesUnder the protection of nitrogen, 0.11 g (0.1 mmol) chloride bridged dimer and 0.048 g (0.228 mmol) <strong>[91804-75-0]1,10-phenanthroline-5-carbaldehyde</strong> in accordance with the molar ratio of 1: 2.28 proportion mixture were added to 50 ml of methylene chloride solvent. Heat to 40 C. stirring reaction 24 h. Afterwards, stop the reaction, cool to room temperature, add 10 times excess potassium hexafluorophosphate KPF6 Stir at room temperature 2 h. After the reaction is finished, steaming and to remove the solvent, the separation with silica gel column chromatography, using dichloromethane and ethanol (V: V=20:1) purified as the developing agent, the solvent is removed by drying to obtain the target product containing (aldehyde) eurepium ligand iridium complex [Ir (ppy)2Phen - CHO]+PF6-,

Reference： [1]Patent: CN107141318,2017,A .Location in patent: Paragraph 0040-0045

8
[ 91804-75-0 ]
[Ru(2,2’‐bipyridine)₂(2‐(5‐(1,10‐phenanthroline))‐1H‐imidazo[4,5‐b]phenazine)](PF₆)₂ [ No CAS ]

Reference： [1]Applied Organometallic Chemistry,2018,vol. 32

9
[ 91804-75-0 ]
[Ru(1,10‐phenanthroline)₂(2‐(5‐(1,10‐phenanthroline))‐1H‐imidazo[4,5‐b]phenazine)](PF₆)₂ [ No CAS ]

Reference： [1]Applied Organometallic Chemistry,2018,vol. 32

10
[ 655-86-7 ]
[ 91804-75-0 ]
2‐(5‐(1,10‐phenanthroline))‐1H‐imidazo[4,5‐b]phenazine [ No CAS ]

Reference： [1]Applied Organometallic Chemistry,2018,vol. 32

11
tetrakis(2-phenylquinoline-C2,N')(μ-dichloro)diiridium(III) [ No CAS ]
[ 91804-75-0 ]
[(pq)2Ir(phen-CHO)]Cl [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
56%	In methanol; dichloromethane;Inert atmosphere;	1) Synthesis of [(pq)2Ir(phen-CHO)]Cl (complex I):Add [(pq)2IrCl]2 25mg (0.2mmol) in a 50 mL two-necked flask,5-aldehyde-1,10-phenanthroline 9 mg (0.42 mmol),6mL dichloromethane-methanol mixture (1:1, V:V),Condensed and refluxed at 40 C for 12 h under nitrogen atmosphere, and cooled to room temperature.Rotating under reduced pressure, the resulting solid was treated with dichloromethane and methanol as eluent(100:1, v/v), passed through a silica gel column to give an orange-red solid.Yield is 56%

Reference： [1]Patent: CN108997439,2018,A .Location in patent: Paragraph 0011; 0012

12
[ 52352-02-0 ]
[ 91804-75-0 ]
[(bzq)2Ir(phen-CHO)]Cl [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
50%	In methanol; dichloromethane; at 40℃; for 12h;Inert atmosphere;	2) Synthesis of [(bzq)2Ir(phen-CHO)]Cl (complex II):Add in 50mL two-port bottle[(bzq)2IrCl] 2 23 mg (0.2 mmol),5-aldehyde-1,10-phenanthroline 9 mg (0.42 mmol),6 mL of dichloromethane-methanol mixture (1:1, V: V),Condensed and refluxed at 40 C for 12 h under nitrogen atmosphere, and cooled to room temperature.Rotating under reduced pressure, the resulting solid was treated with dichloromethane and methanol as eluent(100:1, v/v), passed through a silica gel column to give an orange-red solid.The yield was 50%.
50%	In methanol; dichloromethane; for 12h;Reflux; Inert atmosphere;	General procedure: [(pq)2IrCl]2 (25 mg, 0.02 mmol) and phen-CHO (9 mg, 0.043mmol) were added into a 50mL round bottle flask containing amixture solvent of 6mL dichloromethane and methanol (1:1 v:v).The mixture was refluxed for 12 h under nitrogen. After it wascooled to room temperature, the solventwas removed in vacuo. Theresidue was dissolved in a small amount of dichloromethane, thenit was purified by column chromatography on silica gel usingdichloromethane and methanol (100:1, v:v) as eluent. Yellow solidwas obtained with 52% yield.

Reference： [1]Patent: CN108997439,2018,A .Location in patent: Paragraph 0011; 0013; 0014
[2]Journal of Organometallic Chemistry,2019,vol. 898

13
[ 17084-13-8 ]
ruthenium trichloride [ No CAS ]
[ 91804-75-0 ]
C₃₉H₂₄N₆O₃Ru⁽²⁺⁾*2F₆P^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
61.3%		1) bis(hexafluorophosphate)tris(5-aldehyde-1,10-phenanthroline) ruthenium ([Ru(5-CHO-phen)3](PF6)2)Synthesis: 100 mL three-necked flask, 5-aldehyde-1,10-phenanthroline (0.0832 g, 0.4 mmol), RuCl3 (0.0207 g, 0.1 mmol) dissolved in 20 mL of ethanol, under an oil bath under nitrogen Heat to reflux for 6 hours. After cooling to room temperature, the reaction solution was charged into a SP Sephadex C-25 cation exchange column (3 × 20 cm), and eluted with a gradient of 1 mol/L sodium chloride aqueous solution: acetone (volume ratio 10:1). Potassium hexafluorophosphate was added to the solution, and the resulting red precipitate was extracted with 100 mL of carbon dichloride.Take, then dry with anhydrous sodium sulfate to remove water, filter, and evaporate the solvent to obtain a red solid [Ru (5-CHO-phen) 3] (PF6) 2, yield: 0.0622 g, yield: 61.3%;

Reference： [1]Patent: CN109053814,2018,A .Location in patent: Paragraph 0064; 0065

14
dichlorotetrakis(dimethylsulfoxide)ruthenium(II) [ No CAS ]
[ 91804-75-0 ]
Ru⁽²⁺⁾*4C₂H₆OS*2Cl^(1-)*C₁₃H₈N₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In chloroform; for 1h;Reflux;	2) Synthesis of dichloro-bis(dimethyl sulfoxide)-5-aldehyde-phenanthroline ruthenium: 0.5 g of Ru(DMSO)4Cl2 and 0.22 g of 5-CHO-phen are dissolved in 20 mL of chloroform. After refluxing for 1 h, the solvent is removed, dissolved in acetone, suction filtered, and dried;

Reference： [1]Patent: CN109053814,2018,A .Location in patent: Paragraph 0047; 0050

15
[ 17084-13-8 ]
Ru⁽²⁺⁾*4C₂H₆OS*2Cl^(1-)*C₁₃H₈N₂O [ No CAS ]
[ 91804-75-0 ]
C₃₉H₂₄N₆O₃Ru⁽²⁺⁾*2F₆P^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85.9%		3) Synthesis of bis(hexafluorophosphate)tris(5-aldehyde-1,10-phenanthroline) ruthenium ([Ru(5-CHO-phen)3](PF6)2):Dichloro-bis(dimethyl sulfoxide)-5-aldehyde-phenanthroline oxime 0.24gDissolve with 5-CHO-phen 0.2g in 10mL of ethylene glycol and reflux under argon for 4h.Cool to room temperature,The obtained reaction solution was charged into a SP Sephadex C-25 cation exchange column (3 × 20 cm).Gradient elution with a 1 mol/L aqueous solution of sodium chloride and acetone (10:1 by volume),Potassium hexafluorophosphate was added to the eluted solution, and the obtained red precipitate was extracted with 100 mL of carbon dichloride, and then dried over anhydrous sodium sulfate to remove water, filtered, and evaporated to give a red solid product [Ru ( 5-CHO-phen) 3] (PF6) 2, Yield: 0.436 g. Yield: 85.9%;

Reference： [1]Patent: CN109053814,2018,A .Location in patent: Paragraph 0047; 0051

16
[ 932013-08-6 ]
[ 91804-75-0 ]
C₃₉H₃₄N₆O₂ [ No CAS ]

Reference： [1]Dalton Transactions,2019,vol. 48,p. 4788 - 4793

17
tetrakis(2-phenylquinolinato-C²,N)(μ-dichlorido)diiridium(III) [ No CAS ]
[ 91804-75-0 ]
C₄₃H₂₈IrN₄O⁽¹⁺⁾*Cl^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
52%	In methanol; dichloromethane; for 12h;Reflux; Inert atmosphere;	[(pq)2IrCl]2 (25 mg, 0.02 mmol) and phen-CHO (9 mg, 0.043mmol) were added into a 50mL round bottle flask containing amixture solvent of 6mL dichloromethane and methanol (1:1 v:v).The mixture was refluxed for 12 h under nitrogen. After it wascooled to room temperature, the solventwas removed in vacuo. Theresidue was dissolved in a small amount of dichloromethane, thenit was purified by column chromatography on silica gel usingdichloromethane and methanol (100:1, v:v) as eluent. Yellow solidwas obtained with 52% yield. 1H NMR (400 Hz, DMSO): delta (ppm)10.34 (s, 1H), 9.63 (d, 1H), 8.96 (d, 1H), 8.85 (s, 1H), 8.60 (dd, 4H),8.51 (d, 2H), 8.37 (d, 2H), 8.16 (m, 2H), 7.83 (d, 2H), 7.25 (m, 4H), 7.10(d, 2H), 6.89 (t, 4H), 6.53 (d, 2H). ESI-MS: m/z (%) 809.1876 (100){M-Cl}+. Calcd for C43H28IrN4O, exact mass: 809.1907.

Reference： [1]Journal of Organometallic Chemistry,2019,vol. 898

18
[ 53348-04-2 ]
[ 91804-75-0 ]
C₂₇H₁₆N₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81.1%	With sodium hydrogensulfite; In N,N-dimethyl acetamide;Heating;	The ligand ppi was obtained by heating <strong>[53348-04-2]phenanthrene-9,10-diamine</strong> (1mmol, 0.208 g) and 1, 10-phenanthroline-5-carbaldehyde[27] (1mmol, 0.208 g) in the presence of NaHSO3(2mmol, 0.208 g) in 10mL dimethylacetamide. Then, 100mLwater was added into the solution, yielding light yellow precipitate.Yield: 81.1%. FAB-MS: m/z397 ([M+1+] ). 1H NMR (400MHz, DMSO-d6): 9.83 (d, 1 H, J8.0Hz), 9.19(dd, 2H, J1 2.8Hz, J2 2.8Hz), 8.90 (d, 2H, J8.2), 8.64(m, 4H), 7.93 (dd, 1 H, J1 4.0Hz, J2 4.0Hz), 7.87 (dd,1H, J1 4.4Hz, J2 4.8Hz), 7.77 (t, 2H, J1 7.6Hz, J2 7.2Hz), 7.68 (t, 2H, J1 7.2Hz, J2 7.2Hz), ppm.

Reference： [1]Inorganic and Nano-Metal Chemistry,2019,vol. 49,p. 283 - 290

19
[ 91804-75-0 ]
[Ru(2,2’-bipyridine)₂(ppi)](PF₆)₂ [ No CAS ]

Reference： [1]Inorganic and Nano-Metal Chemistry,2019,vol. 49,p. 283 - 290

20
[ 17084-13-8 ]
iridium(III) chloride trihydrate [ No CAS ]
[ 91804-75-0 ]
[ 85553-53-3 ]
C₃₆H₂₃ClIrN₄O₂⁽¹⁺⁾*F₆P^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Under nitrogen protection, 1.0 mmol of IrCl3 · 3H2O was added to 40 mL of a 60% 2-ethoxyethanol aqueous solution and mixed, and magnetically stirred for 25 minutes.Add 2.0 mmol of 3- (2-pyridyl) -benzaldehyde, heat at 110 C and condense and reflux. Stir the reaction for 25 hours, then cool to room temperature and perform suction filtration under reduced pressure. Ionized water, ethanol and n-hexane were washed sequentially, and the chlorine bridge dimer was obtained after vacuum drying;2) Synthesis of iridium complex with 3- (2-pyridyl) -benzaldehyde as the main ligandUnder the protection of nitrogen, take 0.1mmol of the chlorine bridge dimer prepared in step 1) and 0.2mmol of <strong>[91804-75-0]5-aldehyde-1,10 phenanthroline</strong>, add it to 40mL of dichloromethane solvent, heat and condense at 40 C and reflux. It was stirred for 14 hours, and then cooled to room temperature to form a cooling liquid. Potassium hexafluorophosphate was added so that the molar ratio of potassium hexafluorophosphate to IrCl3 · 3H2O was 10: 1, stirred at room temperature for 2 hours, and then the solvent was removed by rotary evaporation. Then, 1 mL of dichloromethane and 40 mL of ethanol were used as developing agents for chromatography in a silica gel column. After purification, an iridium complex with 3- (2-pyridyl) -benzaldehyde as the main ligand was obtained.

Reference： [1]Patent: CN110407883,2019,A .Location in patent: Paragraph 0043-0065

21
[ 91804-75-0 ]
[Ru (2,2'-bipyridine)₂(2-(5-(1,10- phenanthroline))-1H-acenaphtho[10,20:4,5]imidazole)](PF₆)₂ [ No CAS ]

Reference： [1]Applied Organometallic Chemistry,2020,vol. 34

22
[ 91804-75-0 ]
[Ru (1,10-phenanthroline₎₂(2-(5-(1,10- phenanthroline))-1H-acenaphtho[10,20:4,5]imidazole)](PF₆)₂ [ No CAS ]

Reference： [1]Applied Organometallic Chemistry,2020,vol. 34

23
[ 91804-75-0 ]
[ 82-86-0 ]
2-(5-(1,10- phenanthroline))-1H-acenaphtho[10,20:4,5]imidazole [ No CAS ]

Reference： [1]Applied Organometallic Chemistry,2020,vol. 34

24
C₂₄H₅₂N₈S₆Sn₄ [ No CAS ]
[ 91804-75-0 ]
C₇₆H₇₆N₁₆S₆Sn₄ [ No CAS ]

Reference： [1]Chemical Communications,2020,vol. 56,p. 4769 - 4772

25
[ 91804-75-0 ]
[ 7646-85-7 ]
C₂₆H₁₆Cl₄N₄O₂Zn₂ [ No CAS ]

Reference： [1]Chemical Communications,2020,vol. 56,p. 4769 - 4772

26
[ 17084-13-8 ]
[ CAS Unavailable ]
[ 75-52-5 ]
[ 91804-75-0 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
70%	Stage #1: [Ir₂(2-phenylbenzothiazole(-1H))4Cl₂]; 1,10-phenanthroline-5-carboxaldehyde In dichloromethane at 40℃; for 8h; Inert atmosphere; Stage #2: potassium hexafluorophosphate In dichloromethane at 20℃; for 5h; Stage #3: nitromethane With ammonium acetate; sodium sulfate at 75℃; for 16h; Inert atmosphere;	1.2-1.3; 2.2-2.3; 3.2-3.3; 4.2-4.3; 5.2-5.3 (2) Preparation of aldehyde complexes of iridium Under the protection of nitrogen, 0.259g (0.2mmol) of the chlorine bridged dimer and 0.1035g (0.5mmol) of 5-formaldehyde-1,10-phenanthroline were mixed and added in a molar ratio of 1:2.5 In 15mL dichloromethane solvent,Heat to 40C, stir and react for 8h, then stop the reaction.After stopping the reaction, cool to room temperature, add 0.147g (0.8mmol) KPF6 according to the molar ratio of chloro-bridged dimer and potassium hexafluorophosphate KPF6 of 1:4, stir at room temperature for 5h, filter under reduced pressure and filter out insoluble Solid inorganic salt, remove the solvent by rotary evaporation. Dichloromethane and ethanol were used as developing solvents (V:V=19:1) for purification to obtain the aldehyde complex of iridium. (3) Synthesis of Nitro Complex of Iridium[0061] Under the protection of nitrogen, 0.123g (0.15mmol) of the aldehyde complex of iridium was added to 7mL of nitromethane liquid containing 0.0178g (0.23mmol) of ammonium acetate and 0.0284g (0.2mmol) of sodium sulfate, and heated To 75°C, the reaction was stopped after stirring for 16 hours, and the solvent was removed by rotary evaporation. The solid was rinsed with 30 mL of ultrapure water, 30 mL of acetone, and 30 mL of ether. After drying, the nitro complex of iridium was obtained.

Reference： [1]Current Patent Assignee: XIAN MEDICAL UNIVERSITY - CN112094299, 2020, A Location in patent: Paragraph 0043; 0047-0053; 0054; 0058-0063; 0064; 0067-0072

27
[ 771-97-1 ]
[ 91804-75-0 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
81.1%	With sodium hydrogensulfite In N,N-dimethyl acetamide for 6h; Reflux;	3.6.1. 2-(5-(1,10-Phenanthroline))-1H-naphtha[2,3]imidazole (pni) NaHSO3 (0.208 g, 2.0 mmol), 2,3-diaminonaphthalene (0.158 g, 1.0 mmol), and 1,10-phenanthroline-5-carbaldehyde (0.208 g, 1.0 mmol) were added to 10 mL dimethylacetamide.The solution was refluxed for 6 h. Then, 150 mL of water was added, yielding adark brown precipitate. Yield: 81.1%. Anal (%): ESIMS: m/z = 347 ([M + 1] +). 1H-NMR(400 MHz, ppm, DMSO-d6): 9.83 (d, 1H, J = 8.0 Hz), 9.21 (d, 2H, J = 4.0 Hz), 8.71 (s, 1H),8.63 (d, 1H, J = 8.0 Hz), 8.26 (s, 2H), 8.08 (dd, 2H, J1 = 4.0 Hz, J2 = 4.0 Hz), 7.93 (dd, 1H,J1 = 4.0 Hz, J2 = 4.0 Hz), 7.88 (dd, 1H, J1 = 4.0 Hz, J2 = 4.0 Hz), 7.43 (dd, 2H, J1 = 4.0 Hz,J2 = 4.0 Hz).

Reference： [1]Deng, Yuan-Qing; Hu, Xia; Liu, Ning-Yi; Liu, Ting; Liu, Xue-Wen; Wang, Shan [Molecules, 2021, vol. 26, # 11]

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[ 91804-75-0 ] Synthesis Path-Upstream 1~1

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