benzylidynetungsten(1+);carbon monoxide;ethanone;bromide

C12H8BrO4W- — CID 135046951

IUPACbenzylidynetungsten(1+);carbon monoxide;ethanone;bromide
SMILESC[C-]=O.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[W+]#Cc1ccccc1
InChIInChI=1S/C7H5.C2H3O.3CO.BrH.W/c1-7-5-3-2-4-6-7;1-2-3;3*1-2;;/h2-6H;1H3;;;;1H;/q;-1;;;;;+1/p-1
InChIKeyLDUQGBOWYNGPNM-UHFFFAOYSA-M
MW479.94 g/mol
LogP-1.45
Rot. Bonds

About benzylidynetungsten(1+);carbon monoxide;ethanone;bromide

benzylidynetungsten(1+);carbon monoxide;ethanone;bromide (PubChem CID 135046951) has the molecular formula C12H8BrO4W- and a molecular weight of 479.94 g/mol. Its IUPAC name is benzylidynetungsten(1+);carbon monoxide;ethanone;bromide.

Molecular Properties

Compound Namebenzylidynetungsten(1+);carbon monoxide;ethanone;bromide
PubChem CID135046951
Molecular FormulaC12H8BrO4W-
Molecular Weight479.94 g/mol
Exact Mass478.91
IUPAC Namebenzylidynetungsten(1+);carbon monoxide;ethanone;bromide
SMILESC[C-]=O.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[W+]#Cc1ccccc1
InChIInChI=1S/C7H5.C2H3O.3CO.BrH.W/c1-7-5-3-2-4-6-7;1-2-3;3*1-2;;/h2-6H;1H3;;;;1H;/q;-1;;;;;+1/p-1
InChIKeyLDUQGBOWYNGPNM-UHFFFAOYSA-M
XLogP-1.45
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

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CID 161111354
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Frequently Asked Questions

What is the IUPAC name of benzylidynetungsten(1+);carbon monoxide;ethanone;bromide?
The IUPAC name of benzylidynetungsten(1+);carbon monoxide;ethanone;bromide (CID 135046951) is benzylidynetungsten(1+);carbon monoxide;ethanone;bromide.
What is the SMILES notation for benzylidynetungsten(1+);carbon monoxide;ethanone;bromide?
The canonical SMILES for benzylidynetungsten(1+);carbon monoxide;ethanone;bromide is C[C-]=O.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[W+]#Cc1ccccc1.
What is the InChIKey of benzylidynetungsten(1+);carbon monoxide;ethanone;bromide?
The InChIKey is LDUQGBOWYNGPNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5.C2H3O.3CO.BrH.W/c1-7-5-3-2-4-6-7;1-2-3;3*1-2;;/h2-6H;1H3;;;;1H;/q;-1;;;;;+1/p-1.
What are the key properties of benzylidynetungsten(1+);carbon monoxide;ethanone;bromide?
benzylidynetungsten(1+);carbon monoxide;ethanone;bromide has a molecular weight of 479.94 g/mol, XLogP of -1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidynetungsten(1+);carbon monoxide;ethanone;bromide is sourced from PubChem (CID 135046951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).