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79019-60-6 molecular structure
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nickel(2+) ion bis(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide)

ChemBase ID: 151594
Molecular Formular: C18H26Ni
Molecular Mass: 301.09244
Monoisotopic Mass: 300.13879373
SMILES and InChIs

SMILES:
CC1=C(C(=C(C)[CH-]1)C)C.CC1=C(C(=C(C)[CH-]1)C)C.[Ni+2]
Canonical SMILES:
CC1=C(C)C(=C([CH-]1)C)C.CC1=C(C)C(=C([CH-]1)C)C.[Ni+2]
InChI:
InChI=1S/2C9H13.Ni/c2*1-6-5-7(2)9(4)8(6)3;/h2*5H,1-4H3;/q2*-1;+2
InChIKey:
QNEOKOUHXRRKPT-UHFFFAOYSA-N

Cite this record

CBID:151594 http://www.chembase.cn/molecule-151594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
nickel(2+) ion bis(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide)
IUPAC Traditional name
nickel(2+) ion bis(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide)
Synonyms
Bis(tetramethylcyclopentadienyl)nickel(II)
双(四甲基环戊二烯)镍(II)
CAS Number
79019-60-6
MDL Number
MFCD01862460
PubChem SID
162245746
24880031
PubChem CID
50919676

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
562408 external link Add to cart Please log in.
Data Source Data ID
PubChem 50919676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.327389  H Acceptors
H Donor LogD (pH = 5.5) 2.472445 
LogD (pH = 7.4) 2.472445  Log P 4.1168 
Molar Refractivity 41.8798 cm3 Polarizability 15.815795 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107-112 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C18H26Ni expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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