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: 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

NAMES AND DATABASE IDS

Names

• 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)

Database IDs

• CAS Number: 79019-60-6
• MDL Number: MFCD01862460
• PubChem SID: 24880031; 162245746
• PubChem CID: 50919676

CALCULATED PROPERTIES

• Acid pKa: 16.327389
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.472445
• LogD (pH = 7.4): 2.472445
• Log P: 4.1168
• Molar Refractivity: 41.8798 cm^3
• Polarizability: 15.815795 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-112 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C18H26Ni