[ CAS No. 54010-75-2 ] {[proInfo.proName]}

Name: 54010-75-2|Zinc(II) trifluoromethanesulfonate|98%
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SKU: A465167
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Quality Control of [ 54010-75-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 54010-75-2 ]

SDS Specification

Alternatived Products of [ 54010-75-2 ]

Product Details of [ 54010-75-2 ]

CAS No. :	54010-75-2	MDL No. :	MFCD00013229
Formula :	C₂F₆O₆S₂Zn	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CITILBVTAYEWKR-UHFFFAOYSA-L
M.W :	363.55	Pubchem ID :	104671
Synonyms :

Calculated chemistry of [ 54010-75-2 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.59
TPSA :	131.16 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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-46.97
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	4.78
Log Po/w (MLOGP) :	-0.34
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	-7.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	1.57 mg/ml ; 0.00432 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.39 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	290.0 mg/ml ; 0.798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Safety of [ 54010-75-2 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 54010-75-2 ]

* 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 [ 54010-75-2 ]
Downstream synthetic route of [ 54010-75-2 ]

[ 54010-75-2 ] Synthesis Path-Upstream 1~8

1
[ 1493-13-6 ]
[ 54010-75-2 ]

Yield	Reaction Conditions	Operation in experiment
98%	at 25℃; for 2.33333 h; Reflux	Triflic acid (0.056mol) was added drop wise to a suspension of zinc carbonate (0.02 mol)in dry methanol (20 ml) at room temperature. During the addition, CO₂ was evolved. Thereaction mixture was stirred at 25°C for 20 min. and then refluxed for 2 h. The clear solution wascooled to 25°C and concentrated under reduced pressure. The resulting white powder was driedat 125°C for 2 h to afford Zn(OTf)₂ (98percent yield).

Reference： [1] Synlett, 2016, vol. 27, # 15, p. 2209 - 2212

2
[ 1493-13-6 ]
[ 743369-26-8 ]
[ 54010-75-2 ]

Yield	Reaction Conditions	Operation in experiment
98%	Stage #1: at 25℃; for 0.333333 h; Stage #2: for 2 h; Reflux	Triflic acid (0.056mol) was added drop wise to a suspension of zinc carbonate (0.02 mol) in dry methanol (20 ml) at room temperature. During the addition, CO₂ was evolved. The reaction mixture was stirred at 25^°C for 20 min. and then refluxed for 2 h. The clear solution was cooled to 25^°C and concentrated under reduced pressure. The resulting white powder was dried at 125^°C for 2 h to afford Zn(OTf)₂ (98percent yield).

Reference： [1] Tetrahedron Letters, 2016, vol. 57, # 51, p. 5753 - 5756

3
[ 1493-13-6 ]
[ 54010-75-2 ]

Reference： [1] Electrochimica Acta, [2] Electrochimica Acta, 1992, vol. 37, p. 1689 - 1694
[3] Patent: JP5820242, 2015, B2, . Location in patent: Paragraph 0053

4
[ 1493-13-6 ]
[ 54010-75-2 ]

Reference： [1] Journal of the American Chemical Society, [2] Journal of the American Chemical Society, 1974, vol. 96, p. 6589 - 6593
[3] , Gmelin Handbook: F: PerFHalOrg.SVol.3, 6.2.3.1, page 48 - 120,

5
[ 1493-13-6 ]
[ 358-23-6 ]
[ 54010-75-2 ]

Reference： [1] Inorganica Chimica Acta, 2002, vol. 330, # 1, p. 149 - 154

6
[ 1493-13-6 ]
[ 7440-66-6 ]
[ 54010-75-2 ]

Reference： [1] European Journal of Inorganic Chemistry, 2005, # 16, p. 3320 - 3330
[2] Inorganica Chimica Acta, 2005, vol. 358, # 11, p. 3009 - 3014

7
[ 2794-60-7 ]
[ 7733-02-0 ]
[ 54010-75-2 ]

Reference： [1] Journal of Organic Chemistry, 1963, vol. 28, p. 1244 - 1246
[2] , Gmelin Handbook: F: PerFHalOrg.SVol.3, 6.2.3.1, page 48 - 120,

8
[ 1493-13-6 ]
[ 54010-75-2 ]

Reference： [1] Org. Prep. Proced. Intern., 1977, vol. 9, p. 175 - 207
[2] , Gmelin Handbook: F: PerFHalOrg.SVol.3, 6.2.3.1, page 48 - 120,

[ 54010-75-2 ] Synthesis Path-Downstream 1~73

1
[ 2794-60-7 ]
[ 7733-02-0 ]
[ 54010-75-2 ]

Yield	Reaction Conditions	Operation in experiment
	In water
	In water

Reference： [1]Van Dyke Tiers,G. [Journal of Organic Chemistry, 1963, vol. 28, p. 1244 - 1246]
[2][Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: F: PerFHalOrg.SVol.3, 6.2.3.1, page 48 - 120]

2
[ 54010-75-2 ]
[ 185346-09-2 ]
bis([3aS-[2(3'aR*,8'aS*),3a,8a]]-2,2'-(2,6-pyridinediyl)bis[3a,8a-dihydro-8H-indeno[1,2-d]oxazole])zinc(II) ditriflate [ No CAS ]

Reference： [1]Polyhedron,2001,vol. 20,p. 2151 - 2162

3
[ 146406-75-9 ]
[ 54010-75-2 ]
[ 369390-75-0 ]
4Zn⁽²⁺⁾*2C₆H₄(C₂C₁₂H₅N₂(C₆H₂(CH₃)3)C₆(CH₃)4Br)2*2C₆H₄(C₅H₂N(C₅H₄N)2)2*8O₃SCF₃^(1-)=C₂₂₄H₁₆₈Br₄F₂₄N₂₀O₂₄S₈Zn₄ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 11544 - 11545

4
[ 864720-32-1 ]
[ 146406-75-9 ]
[ 54010-75-2 ]
4Zn⁽²⁺⁾*2C₆H₄(C₂C₁₂H₅N₂(C₆H₂(CH₃)3)C₆H₂(CH₃)2OH)2*2C₆H₄(C₅H₂N(C₅H₄N)2)2*8O₃SCF₃^(1-)=C₂₁₆H₁₅₆F₂₄N₂₀O₂₈S₈Zn₄ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 11544 - 11545

5
[ 816419-27-9 ]
[ 146406-75-9 ]
[ 54010-75-2 ]
Zn₂((((CH₃)2C₆H₂)2C₁₂H₆N₂CH₃)2O₈(CH₂)12C₆H₄)(C₃₆H₂₄N₆)⁽⁴⁺⁾*4CF₃SO₃^(1-)=Zn₂((CH₃)10C₅₄H₂₄N₄O₈(CH₂)12)(C₃₆H₂₄N₆)(CF₃SO₃)4 [ No CAS ]

Reference： [1]Inorganic Chemistry,2006,vol. 45,p. 6370 - 6377

6
[ 146406-75-9 ]
[ 1665-00-5 ]
1,4-bis(2-[2,6-dimethyl-4-(6-ferrocenylhexyloxy)phenyl]-9-mesityl-[1,10]phenanthroline-3-ylethynyl)benzene [ No CAS ]
[ 54010-75-2 ]
[Zn₄(1,4-bis(2-[2,6-dimethyl-4-(6-ferrocenylhexyloxy)phenyl]-9-mesityl-[1,10]phenanthroline-3-ylethynyl)benzene)2(N₆C₃₆H₂₄)2]... [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2007,vol. 5,p. 2395 - 2403

7
C₁₃H₁₅NO [ No CAS ]
[ 54010-75-2 ]
[ 84766-91-6 ]
[ 1253522-72-3 ]

Reference： [1]Organic Letters,2010,vol. 12,p. 4760 - 4763

8
5-(butylamino)-2-methylpenta-2,4-dienal [ No CAS ]
[ 54010-75-2 ]
[ 84766-91-6 ]
[ 1253522-69-8 ]

Reference： [1]Organic Letters,2010,vol. 12,p. 4760 - 4763

9
[ 1253523-08-8 ]
[ 54010-75-2 ]
[ 84766-91-6 ]
[ 1253523-14-6 ]

Reference： [1]Organic Letters,2010,vol. 12,p. 4760 - 4763

10
[ 54010-75-2 ]
[ 174291-96-4 ]
[ 72804-92-3 ]
((CH₃)2CHC₉H₅NCHNC₆H₁₀NHSO₂C₆H₄CH₃)Zn(OSO₂CF₃)2 [ No CAS ]

Reference： [1]Journal of Molecular Catalysis A: Chemical,2011,vol. 339,p. 72 - 78

11
[ 1264748-06-2 ]
[ 54010-75-2 ]
[ 106-49-0 ]
8C₂₆H₂₂N₄*12CF₃O₃S^(1-)*6Zn⁽²⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In [D₃]acetonitrile at 89.84℃; for 24h; Inert atmosphere; Sealed tube;

Reference： [1]Riddell, Imogen A.; Hristova, Yana R.; Clegg, Jack K.; Wood, Christopher S.; Breiner, Boris; Nitschke, Jonathan R. [Journal of the American Chemical Society, 2013, vol. 135, # 7, p. 2723 - 2733]

12
[ 37137-42-1 ]
[ 7732-18-5 ]
[ 54010-75-2 ]
[ 68-12-2 ]
[ 54761-04-5 ]
YbZn16(quinaldichydroxamic acid)16(triflate)3 [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 1526 - 1534

13
[ 5231-96-9 ]
[ 54010-75-2 ]
[Zn(N-2-acetamidopyridine)2(OTf)₂] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	In dichloromethane for 3h;	3.1 2.3.1. [Zn(Haap)₂(OTf)₂] (1) A solution of Zn(OTf)2 (0.067 g, 0.18 mmol) in 1 mL CH2Cl2 was added to a stirred solution of Haap (0.050 g, 0.37 mmol) in 2 mL CH2Cl2. The white suspension was stirred for 3 h and the solvent was removed under vacuum. The white powder was collected and washed with Et2O (5 mL Χ 3). Vapor diffusion of Et2O into a methanol solution of the product led to the formation of colorless crystals suitable for X-ray crystallographic characterization (0.093 g, 75% yield). Anal. Calc. for C16H16F6N4O8S2Zn: C, 30.22; H, 2.54; N, 8.81. Found: C, 30.36; H, 2.62; N, 8.65%. FT-IR: 1672 (C=O), 1621, 1538 (C-N), 1480, 1435, 1376, 1343, 1284, 1228 (C-F), 1188, 1160 (S=O), 1069, 1031, 971, 864, 786, 763, 633, 612, 573, 584, 516, 422 cm-1. 1H NMR (methanol-d4, 298 K): δ = 8.52-7.38 (m, 4 H), 2.39 (s, 3H) ppm.

Reference： [1]McMoran, Ethan P.; Goodner, Joshua A.; Powell, Douglas R.; Yang, Lei [Inorganica Chimica Acta, 2014, vol. 421, p. 465 - 472]

14
[ 75-09-2 ]
[ 54010-75-2 ]
[ 6957-22-8 ]
[Zn(1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene)2(triflate)2]2*2DCM [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	In methanol; propan-1-ol for 360h;	2.2 Synthesis of Compound 1⊃G[{Zn2(L)4(OTf)4}.2(DCM).x(G)2]n (1⊃G) DCM solution of the ligand (21.023mg, 1mL) was taken into a glass tube, onto that 1-propanol (1mL) was carefully layered and over the 1-propanol layer, solution of Zn (OTf)2 (36.353mg, 1mL) inMeOH was very carefully layered. Block shaped yellow crystals suitable for X-ray studies were obtained after 15 days in 70% yield.

Reference： [1]Manna, Biplab; Singh, Shweta; Ghosh, Sujit K. [Journal of Chemical Sciences, 2014, vol. 126, # 5, p. 1417 - 1422]

15
[ 110-86-1 ]
[ 37137-42-1 ]
[ 7732-18-5 ]
[ 54010-75-2 ]
[ 68-12-2 ]
[ 54761-04-5 ]
C₇₂H₇₂N₁₆O₁₂YbZn₄⁽³⁺⁾*3CF₃O₃S^(1-)*5C₃H₇NO*7H₂O [ No CAS ]

Reference： [1]Chemical Communications,2015,vol. 51,p. 10291 - 10294

16
[ 119-65-3 ]
[ 37137-42-1 ]
[ 7732-18-5 ]
[ 54010-75-2 ]
[ 68-12-2 ]
[ 54761-04-5 ]
C₈₈H₈₀N₁₆O₁₂YbZn₄⁽³⁺⁾*3CF₃O₃S^(1-)*6C₃H₇NO*4H₂O [ No CAS ]

Reference： [1]Chemical Communications,2015,vol. 51,p. 10291 - 10294

17
[ 54010-75-2 ]
[ 15862-72-3 ]
C₁₈H₃₀F₆N₂O₁₀S₂Zn [ No CAS ]

Reference： [1]Chemistry - A European Journal,2015,vol. 21,p. 10369 - 10378

18
C₄₄H₅₇N₃O₂ [ No CAS ]
[ 54010-75-2 ]
[ 108915-04-4 ]
C₆₆H₈₂N₇O₄Zn₂⁽¹⁺⁾*CF₃O₃S^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
56%	With triethylamine In dichloromethane; acetonitrile for 1h;

Reference： [1]Wang, Denan; Lindeman, Sergey V.; Fiedler, Adam T. [Inorganic Chemistry, 2015, vol. 54, # 17, p. 8744 - 8754]

19
[ 64479-78-3 ]
[ 54010-75-2 ]
[ 33513-42-7 ]
[Zn(N-(4-pyridyl)isonicotinamide)(DMF)₄](OTf)₂}_n [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	for 2h;	2.3.4 [Zn(4-pina)(DMF)4](OTf)2}n (4) A solution of Zn(OTf )2 (0.090 g, 0.25 mmol) in 1 mL of DMF was added to a stirred solution of 4-pina (0.050 g, 0.25 mmol) in 1 mL of DMF. The colorless solution was stirred for 2.0 h and 20 mL of Et2O was added to the mixture. The resulting white oil-like solid was washed with Et2O (5 mL × 3). Dissolving the white powder in DMF and vapor diffusion of Et2O into the colorless solution at room temperature led to colorless needles suitable for X-ray crystallographic characterization (0.128 g, 59.9% yield). Anal. Calcd for C25H37N7O11F6S2Zn: C, 35.12; H, 4.36; N, 11.47. Found: C, 35.38; H, 4.19; N, 11.09. FT-IR (cm -1): 1695, 1643, 1593, 1504, 1419, 1378, 1333, 1245, 1222, 1157, 1113, 1066, 1027, 850, 760, 677, 635, 594, 572, 551, 516, 435.

Reference： [1]McMoran, Ethan P.; Mugenzi, Clement; Fournier, Kyle; Draganjac, Mark; Tony, Donavon; Jeong, Kwangkook; Powell, Douglas R.; Yang, Lei [Journal of Coordination Chemistry, 2016, vol. 69, # 3, p. 375 - 388]

20
[ 1482413-54-6 ]
[ 7732-18-5 ]
[ 54010-75-2 ]
[ 106-49-0 ]
14.9H₂O*8CF₃O₃S^(1-)*C₁₈₀H₁₄₄N₂₄Zn₄⁽⁸⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	In acetonitrile at 70℃; for 24h;

Reference： [1]Castilla, Ana M.; Ronson, Tanya K.; Nitschke, Jonathan R. [Journal of the American Chemical Society, 2016, vol. 138, # 7, p. 2342 - 2351]

21
[ 1517-69-7 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
[ 206181-90-0 ]
C₂₈H₂₈ClN₅OZn⁽²⁺⁾ [ No CAS ]

Reference： [1]Chemical Science,2016,vol. 7,p. 4085 - 4090

22
[ 1517-69-7 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
[ 405174-97-2 ]
C₂₈H₂₈BrN₅OZn⁽²⁺⁾ [ No CAS ]

Reference： [1]Chemical Science,2016,vol. 7,p. 4085 - 4090

23
[ 1849-53-2 ]
[ 1517-69-7 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₂₉H₃₁N₅O₂Zn⁽²⁺⁾ [ No CAS ]

Reference： [1]Chemical Science,2016,vol. 7,p. 4085 - 4090

24
[ 55589-47-4 ]
[ 1517-69-7 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₂₉H₃₁N₅OZn⁽²⁺⁾ [ No CAS ]

Reference： [1]Chemical Science,2016,vol. 7,p. 4085 - 4090
[2]Journal of the American Chemical Society,2016,vol. 138,p. 8045 - 8047

25
[ 55589-47-4 ]
[ 52019-78-0 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₂₇H₃₅N₅OZn⁽²⁺⁾ [ No CAS ]

Reference： [1]Chemical Science,2016,vol. 7,p. 4085 - 4090
[2]Journal of the American Chemical Society,2016,vol. 138,p. 8045 - 8047

26
[ 55589-47-4 ]
[ 37982-27-7 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₃₃H₃₇N₅OZn⁽²⁺⁾ [ No CAS ]

Reference： [1]Chemical Science,2016,vol. 7,p. 4085 - 4090

27
[ 55589-47-4 ]
[ 1517-66-4 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₂₆H₃₃N₅OZn⁽²⁺⁾ [ No CAS ]

Reference： [1]Chemical Science,2016,vol. 7,p. 4085 - 4090
[2]Journal of the American Chemical Society,2016,vol. 138,p. 8045 - 8047

28
[ 55589-47-4 ]
[ 31087-44-2 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₂₆H₃₃N₅OZn⁽²⁺⁾ [ No CAS ]

Reference： [1]Chemical Science,2016,vol. 7,p. 4085 - 4090
[2]Journal of the American Chemical Society,2016,vol. 138,p. 8045 - 8047

29
[ 55589-47-4 ]
[ 16404-54-9 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₂₇H₃₅N₅OZn⁽²⁺⁾ [ No CAS ]

Reference： [1]Chemical Science,2016,vol. 7,p. 4085 - 4090
[2]Journal of the American Chemical Society,2016,vol. 138,p. 8045 - 8047

30
[ 54221-96-4 ]
[ 1517-69-7 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₂₉H₃₁N₅O₂Zn⁽²⁺⁾ [ No CAS ]

Reference： [1]Chemical Science,2016,vol. 7,p. 4085 - 4090

31
[ 4494-18-2 ]
[ 1517-69-7 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₃₂H₃₁N₅OZn⁽²⁺⁾ [ No CAS ]

Reference： [1]Chemical Science,2016,vol. 7,p. 4085 - 4090

32
[ 1256355-27-7 ]
2,6-diformyl-4-bromophenol dioxime [ No CAS ]
[ 77-98-5 ]
[ 54010-75-2 ]
C₃₄H₂₀B₂Br₃N₈O₉Zn₂^(1-)*C₈H₂₀N⁽¹⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
87%	Stage #1: pyridin-4-ylboronic acid hydrate; 2,6-diformyl-4-bromophenol dioxime; zinc trifluoromethanesulfonate In methanol at 50℃; for 0.25h; Stage #2: tetraethylammonium hydroxide In methanol; acetonitrile at 20℃; for 0.166667h;

Reference： [1]Marmier, Mathieu; Cecot, Giacomo; Curchod, Basile F.E.; Pattison, Philip; Solari, Euro; Scopelliti, Rosario; Severin, Kay [Dalton Transactions, 2016, vol. 45, # 20, p. 8422 - 8427]

33
[ 55589-47-4 ]
[ 14898-79-4 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₂₅H₃₁N₅OZn⁽²⁺⁾ [ No CAS ]