bis(cyclopenta-2,4-dien-1-ide) (benzoyloxy)vanadiobis(ylium) benzoate

• ChemBase ID: 139131
• Molecular Formular: C24H20O4V
• Molecular Mass: 423.3547
• Monoisotopic Mass: 423.08011862
• SMILES: c1ccc(cc1)C(=O)O[V+2]OC(=O)c1ccccc1.C1=C[CH-]C=C1.C1=C[CH-]C=C1
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.O=C(c1ccccc1)O[V+2]OC(=O)c1ccccc1
• InChI: InChI=1S/2C7H6O2.2C5H5.V/c2*8-7(9)6-4-2-1-3-5-6;2*1-2-4-5-3-1;/h2*1-5H,(H,8,9);2*1-5H;/q;;2*-1;+4/p-2
• InChIKey: FZGLWSXRXOVCDM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopenta-2,4-dien-1-ide) (benzoyloxy)vanadiobis(ylium) benzoate
• IUPAC Traditional name: bis(cyclopentadienide) (benzoyloxy)vanadiobis(ylium) benzoate
• Synonyms: Bis(benzoato)bis(cyclopentadienyl)vanadium(IV); 二(苯酸根)二(环戊基)钒(IV)

Database IDs

• CAS Number: 11106-02-8
• MDL Number: MFCD05664235
• PubChem SID: 24880340; 162233381
• PubChem CID: 71310216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5474
• LogD (pH = 7.4): 4.5474
• Log P: 4.5474
• Molar Refractivity: 64.7732 cm^3
• Polarizability: 27.93167 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 °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: (C5H5)2V(OOCC6H5)2