bis(3-propylcyclopenta-2,4-dien-1-ide); dimolybdenumbis(ylium); hexakis(methanidylidyneoxidanium)

• ChemBase ID: 148467
• Molecular Formular: C22H22Mo2O6
• Molecular Mass: 574.32648
• Monoisotopic Mass: 577.95245442
• SMILES: CCCC1=C[CH-]C=C1.CCCC1=C[CH-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo+][Mo+]
• Canonical SMILES: CCCC1=C[CH-]C=C1.CCCC1=C[CH-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo+][Mo+]
• InChI: InChI=1S/2C8H11.6CO.2Mo/c2*1-2-5-8-6-3-4-7-8;6*1-2;;/h2*3-4,6-7H,2,5H2,1H3;;;;;;;;/q2*-1;;;;;;;2*+1
• InChIKey: MUHYRYOFELZUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-propylcyclopenta-2,4-dien-1-ide); dimolybdenumbis(ylium); hexakis(methanidylidyneoxidanium)
• IUPAC Traditional name: bis(3-propylcyclopenta-2,4-dien-1-ide); hexakis(carbon monoxide); dimolybdenumbis(ylium)
• Synonyms: (Propylcyclopentadienyl)molybdenum(I) tricarbonyl dimer; (丙基环戊基)钼(I)三羰基二聚体

Database IDs

• CAS Number: 105046-05-7
• MDL Number: MFCD02100200
• PubChem SID: 24874392; 162242642
• PubChem CID: 71311340

CALCULATED PROPERTIES

• Acid pKa: 16.093868
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6314986
• LogD (pH = 7.4): 2.6314986
• Log P: 3.5078
• Molar Refractivity: 35.9582 cm^3
• Polarizability: 14.234907 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 152 °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

• Empirical Formula (Hill Notation): C22H22Mo2O6

DETAILS

Sigma Aldrich - 524166

Packaging
1, 5 g in glass bottle