bis(3-butylcyclopenta-2,4-dien-1-ide); diiodotungstenbis(ylium)

• ChemBase ID: 151583
• Molecular Formular: C18H26I2W
• Molecular Mass: 680.04798
• Monoisotopic Mass: 679.96332783
• SMILES: CCCCC1=C[CH-]C=C1.CCCCC1=C[CH-]C=C1.I[W+2]I
• Canonical SMILES: CCCCC1=C[CH-]C=C1.CCCCC1=C[CH-]C=C1.I[W+2]I
• InChI: InChI=1S/2C9H13.2HI.W/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4-5,7-8H,2-3,6H2,1H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: RVNLAFCAFRWJPF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-butylcyclopenta-2,4-dien-1-ide); diiodotungstenbis(ylium)
• IUPAC Traditional name: bis(3-butylcyclopenta-2,4-dien-1-ide); diiodotungstenbis(ylium)
• Synonyms: Bis(butylcyclopentadienyl)tungsten(IV) diiodide; 双(丁基环戊二烯)二碘化钨(IV)

Database IDs

• CAS Number: 90023-21-5
• MDL Number: MFCD02093659
• PubChem SID: 24873645

CALCULATED PROPERTIES

• Acid pKa: 16.093805
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0760672
• LogD (pH = 7.4): 3.0760672
• Log P: 3.9041
• Molar Refractivity: 40.5592 cm^3
• Polarizability: 16.081125 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112-116 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H26I2W

DETAILS

Sigma Aldrich - 512591

Packaging
1 g in glass bottle