λ2-ruthenium(2+) ion (1Z,5Z)-cycloocta-1,5-diene bis(2-methylprop-2-en-1-ide)

• ChemBase ID: 296349
• Molecular Formular: C16H26Ru
• Molecular Mass: 319.44764
• Monoisotopic Mass: 320.10779983
• SMILES: CC(=C)[CH2-].CC(=C)[CH2-].C1C=CCCC=CC1.[Ru+2]
• Canonical SMILES: C1CC=CCCC=C1.[CH2-]C(=C)C.[CH2-]C(=C)C.[Ru+2]
• InChI: InChI=1S/C8H12.2C4H7.Ru/c1-2-4-6-8-7-5-3-1;2*1-4(2)3;/h1-2,7-8H,3-6H2;2*1-2H2,3H3;/q;2*-1;+2/b2-1-,8-7-
• InChIKey: POYBJJLKGYXKJH-PHFPKPIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-ruthenium(2+) ion (1Z,5Z)-cycloocta-1,5-diene bis(2-methylprop-2-en-1-ide)
• IUPAC Traditional name: λ^2-ruthenium(2+) ion 1,5-cyclooctadiene, (Z,Z)- bis(2-methylprop-2-en-1-ide)
• Synonyms: (1,5-Cyclooctadiene)bis(2-methylallyl)ruthenium(II); Ruthenium(II) bis(2-methylallyl) 1,5-cyclooctadiene complex; Bis(2-methylallyl)(1,5-cyclooctadiene)ruthenium(II); 二(2-甲基烯丙基)(1,5-环辛二烯)钌(II)

Database IDs

• CAS Number: 12289-94-0
• MDL Number: MFCD00216965
• PubChem SID: 180681880
• PubChem CID: 15977759

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.832706
• LogD (pH = 7.4): 2.832706
• Log P: 2.832706
• Molar Refractivity: 39.0412 cm^3
• Polarizability: 14.319889 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-86°C

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Flammable (F)
• UN Number: UN3395
• Hazard Class: 4.3
• Packing Group: III
• Risk Statements: 15
• Safety Statements: 7/8-43
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H261
• GHS Precautionary statements: P231+P232-P280-P370+P378A-P402+P404-P501A