bis(cyclopenta-2,4-dien-1-ide) di(acetyloxy)vanadiylium acetate

• ChemBase ID: 151700
• Molecular Formular: C18H22O8V2
• Molecular Mass: 468.24548
• Monoisotopic Mass: 468.01938666
• SMILES: CC(=O)O[V+]OC(=O)C.CC(=O)O[V+]OC(=O)C.C1=C[CH-]C=C1.C1=C[CH-]C=C1
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.CC(=O)O[V+]OC(=O)C.CC(=O)O[V+]OC(=O)C
• InChI: InChI=1S/2C5H5.4C2H4O2.2V/c2*1-2-4-5-3-1;4*1-2(3)4;;/h2*1-5H;4*1H3,(H,3,4);;/q2*-1;;;;;2*+3/p-4
• InChIKey: XWXCDKKOFGNTBJ-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopenta-2,4-dien-1-ide) di(acetyloxy)vanadiylium acetate
• IUPAC Traditional name: bis(cyclopentadienide) di(acetyloxy)vanadiylium acetate
• Synonyms: Tetrakis(acetato)bis(cyclopentadienyl)divanadium(III); 四(乙酸根)二(环戊基)二钒(III)

Database IDs

• CAS Number: 11077-92-2
• MDL Number: MFCD05664236
• PubChem SID: 162245850; 24880341
• PubChem CID: 71311528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1134
• LogD (pH = 7.4): -0.1134
• Log P: -0.1134
• Molar Refractivity: 23.4322 cm^3
• Polarizability: 12.7914295 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: C5H5V(OCCH3O)4VC5H5

DETAILS

Sigma Aldrich - 567051

Packaging
1, 5 g in glass bottle