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2,4-dioxa-12,15-diaza-3-nickelatricyclo[15.4.0.05,10]henicosa-1(17),5(10),6,8,11,15,18,20-octaene
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ChemBase ID:
151507
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Molecular Formular:
C16H14N2NiO2
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Molecular Mass:
324.98796
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Monoisotopic Mass:
324.0408706
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SMILES and InChIs
SMILES:
c1cc2c(cc1)O[Ni]Oc1c(cccc1)/C=N\CC/N=C\2
Canonical SMILES:
C1C/N=C\c2ccccc2O[Ni]Oc2c(/C=N\1)cccc2
InChI:
InChI=1S/C16H16N2O2.Ni/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;/h1-8,11-12,19-20H,9-10H2;/q;+2/p-2
InChIKey:
DKBSGGSJQXGHBV-UHFFFAOYSA-L
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Cite this record
CBID:151507 http://www.chembase.cn/molecule-151507.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,4-dioxa-12,15-diaza-3-nickelatricyclo[15.4.0.05,10]henicosa-1(17),5(10),6,8,11,15,18,20-octaene
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IUPAC Traditional name
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2,4-dioxa-12,15-diaza-3-nickelatricyclo[15.4.0.05,10]henicosa-1(17),5(10),6,8,11,15,18,20-octaene
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Synonyms
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Nickel(II) salen
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[[α,α′-(Ethylenedinitrilo)di-o-cresolato](2-)]nickel
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[[2,2′-[1,2-Ethanediylbis[(nitrilo-κN)methylidyne]]bis[phenolato-κO]](2-)]nickel
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N,N′-Bis(salicylidene)ethylenediaminonickel(II)
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N,N′-二(亚水杨基)乙烯二氨基镍(II)
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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2.6125247
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LogD (pH = 7.4)
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2.998311
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Log P
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3.006
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Molar Refractivity
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78.7556 cm3
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Polarizability
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32.501534 Å3
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Polar Surface Area
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43.18 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
268658
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Packaging 5 g in glass bottle Application Catalyst for: • Covalent functionalization of multiwall carbon nanotubes1 • Reduction reactions2 • Epoxidation reactions3 • Reduction and intramolecular cyclization4 |
PATENTS
PATENTS
PubChem Patent
Google Patent