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12091-64-4 molecular structure
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bis(cyclopenta-2,4-dien-1-ide); dimolybdenumbis(ylium); hexakis(methanidylidyneoxidanium)

ChemBase ID: 149150
Molecular Formular: C16H10Mo2O6
Molecular Mass: 490.167
Monoisotopic Mass: 493.85855404
SMILES and InChIs

SMILES:
[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Mo+][Mo+]
Canonical SMILES:
[CH-]1C=CC=C1.[CH-]1C=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo+][Mo+]
InChI:
InChI=1S/2C5H5.6CO.2Mo/c2*1-2-4-5-3-1;6*1-2;;/h2*1-5H;;;;;;;;/q2*-1;;;;;;;2*+1
InChIKey:
IBSNOLHYIPMFGP-UHFFFAOYSA-N

Cite this record

CBID:149150 http://www.chembase.cn/molecule-149150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(cyclopenta-2,4-dien-1-ide); dimolybdenumbis(ylium); hexakis(methanidylidyneoxidanium)
IUPAC Traditional name
hexakis(carbon monoxide); bis(cyclopentadienide); dimolybdenumbis(ylium)
Synonyms
Cyclopentadienylmolybdenum(II) tricarbonyl, dimer
三羰基(环戊二烯基)合钼二聚体
CAS Number
12091-64-4
EC Number
235-156-0
MDL Number
MFCD00009947
PubChem SID
24847336
162243318
PubChem CID
499258

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
117609 external link Add to cart Please log in.
Data Source Data ID
PubChem 499258 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.226988  H Acceptors
H Donor LogD (pH = 5.5) 1.499 
LogD (pH = 7.4) 1.499  Log P 2.248 
Molar Refractivity 21.715 cm3 Polarizability 8.791516 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
solid expand Show data source
Melting Point
222 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C16H10Mo2O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 117609 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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