Cas no 127796-52-5 (Nickel, bis[2-(hydroxy-kO)-3-(3-methyl-2-butenyl)-1,4-naphthalenedionato-kO1]-, (T-4)- (9CI))
![Nickel, bis[2-(hydroxy-kO)-3-(3-methyl-2-butenyl)-1,4-naphthalenedionato-kO1]-, (T-4)- (9CI) structure](https://ossimg.kuujia.com/scimg/128000/127796-52-5x500.png)
127796-52-5 structure
Product Name:Nickel, bis[2-(hydroxy-kO)-3-(3-methyl-2-butenyl)-1,4-naphthalenedionato-kO1]-, (T-4)- (9CI)
CAS No:127796-52-5
MF:C30H26NiO6
MW:541.217250347137
CID:200840
PubChem ID:3081748
Update Time:2025-04-19
Nickel, bis[2-(hydroxy-kO)-3-(3-methyl-2-butenyl)-1,4-naphthalenedionato-kO1]-, (T-4)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Nickel, bis[2-(hydroxy-kO)-3-(3-methyl-2-butenyl)-1,4-naphthalenedionato-kO1]-, (T-4)- (9CI)
- 2-(3-methylbut-2-enyl)-3,4-dioxonaphthalen-1-olate,nickel(2+)
- nickel lapachol
- Lapachol, Ni deriv.
- nickel(2+) bis[2-(3-methylbut-2-en-1-yl)-3,4-dioxo-3,4-dihydronaphthalen-1-olate]
- 127796-52-5
- DTXSID40925985
- 2-(3-methylbut-2-enyl)-3,4-dioxonaphthalen-1-olate;nickel(2+)
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- Inchi： 1S/2C15H14O3.Ni/c2*1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18;/h2*3-7,16H,8H2,1-2H3;/q;;+2/p-2
- InChI Key： KYSJTXUSOJUYHX-UHFFFAOYSA-L
- SMILES： [Ni+2].[O-]C1C2C=CC=CC=2C(C(C=1C/C=C(/C)\C)=O)=O.[O-]C1C2C=CC=CC=2C(C(C=1C/C=C(\C)/C)=O)=O
Computed Properties
- Exact Mass: 540.10828
- Monoisotopic Mass: 540.108280g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 37
- Rotatable Bond Count: 4
- Complexity: 439
- Covalently-Bonded Unit Count: 3
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 114?2
Experimental Properties
- PSA: 114.4
Nickel, bis[2-(hydroxy-kO)-3-(3-methyl-2-butenyl)-1,4-naphthalenedionato-kO1]-, (T-4)- (9CI) Related Literature
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Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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Eunice Y.-L. Hui,Bhimsen Rout,Yaw Sing Tan,Kok-Ping Chan,Charles W. Johannes Org. Biomol. Chem., 2018,16, 389-392
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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