dimethyl(2-phenylethynyl)thallane

C10H11Tl — CID 14612231

IUPACdimethyl(2-phenylethynyl)thallane
SMILESC[Tl](C)C#Cc1ccccc1
InChIInChI=1S/C8H5.2CH3.Tl/c1-2-8-6-4-3-5-7-8;;;/h3-7H;2*1H3;
InChIKeyNNGWESIQVZTXIS-UHFFFAOYSA-N
MW335.58 g/mol
LogP2.33
Rot. Bonds

About dimethyl(2-phenylethynyl)thallane

dimethyl(2-phenylethynyl)thallane (PubChem CID 14612231) has the molecular formula C10H11Tl and a molecular weight of 335.58 g/mol. Its IUPAC name is dimethyl(2-phenylethynyl)thallane.

Molecular Properties

Compound Namedimethyl(2-phenylethynyl)thallane
PubChem CID14612231
Molecular FormulaC10H11Tl
Molecular Weight335.58 g/mol
Exact Mass336.06
IUPAC Namedimethyl(2-phenylethynyl)thallane
SMILESC[Tl](C)C#Cc1ccccc1
InChIInChI=1S/C8H5.2CH3.Tl/c1-2-8-6-4-3-5-7-8;;;/h3-7H;2*1H3;
InChIKeyNNGWESIQVZTXIS-UHFFFAOYSA-N
XLogP2.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl(2-phenylethynyl)thallane?
The IUPAC name of dimethyl(2-phenylethynyl)thallane (CID 14612231) is dimethyl(2-phenylethynyl)thallane.
What is the SMILES notation for dimethyl(2-phenylethynyl)thallane?
The canonical SMILES for dimethyl(2-phenylethynyl)thallane is C[Tl](C)C#Cc1ccccc1.
What is the InChIKey of dimethyl(2-phenylethynyl)thallane?
The InChIKey is NNGWESIQVZTXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5.2CH3.Tl/c1-2-8-6-4-3-5-7-8;;;/h3-7H;2*1H3;.
What are the key properties of dimethyl(2-phenylethynyl)thallane?
dimethyl(2-phenylethynyl)thallane has a molecular weight of 335.58 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(2-phenylethynyl)thallane is sourced from PubChem (CID 14612231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).