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

• ChemBase ID: 137023
• Molecular Formular: C18H14Mo2O6
• Molecular Mass: 518.22016
• Monoisotopic Mass: 521.88985417
• SMILES: CC1=C[CH-]C=C1.CC1=C[CH-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo+][Mo+]
• Canonical SMILES: CC1=C[CH-]C=C1.CC1=C[CH-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo+][Mo+]
• InChI: InChI=1S/2C6H7.6CO.2Mo/c2*1-6-4-2-3-5-6;6*1-2;;/h2*2-5H,1H3;;;;;;;;/q2*-1;;;;;;;2*+1
• InChIKey: VIPLSLIEUAKUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-methylcyclopenta-2,4-dien-1-ide); dimolybdenumbis(ylium); hexakis(methanidylidyneoxidanium)
• IUPAC Traditional name: bis(3-methylcyclopenta-2,4-dien-1-ide); hexakis(carbon monoxide); dimolybdenumbis(ylium)
• Synonyms: Methylcyclopentadienylmolybdenum(I) tricarbonyl, dimer; 甲基环戊二烯基三羰基钼二聚体

Database IDs

• CAS Number: 33056-03-0
• MDL Number: MFCD00151576
• PubChem SID: 162231289; 24863785
• PubChem CID: 71310017

CALCULATED PROPERTIES

• Acid pKa: 16.116909
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7423613
• LogD (pH = 7.4): 1.7423613
• Log P: 2.7152
• Molar Refractivity: 26.7562 cm^3
• Polarizability: 10.544586 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H14Mo2O6