[2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid

C28H20BrF3HgO3P — CID 11228064

IUPAC[2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid
SMILESO=C(C([Hg])=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H19BrOP.C2HF3O2.Hg/c27-22-18-16-21(17-19-22)26(28)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;3-2(4,5)1(6)7;/h1-19H;(H,6,7);
InChIKeyOXFJRBMNBHLPOQ-UHFFFAOYSA-N
MW772.93 g/mol
LogP5.94
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid

[2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid (PubChem CID 11228064) has the molecular formula C28H20BrF3HgO3P and a molecular weight of 772.93 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid
PubChem CID11228064
Molecular FormulaC28H20BrF3HgO3P
Molecular Weight772.93 g/mol
Exact Mass773.00
IUPAC Name[2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid
SMILESO=C(C([Hg])=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H19BrOP.C2HF3O2.Hg/c27-22-18-16-21(17-19-22)26(28)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;3-2(4,5)1(6)7;/h1-19H;(H,6,7);
InChIKeyOXFJRBMNBHLPOQ-UHFFFAOYSA-N
XLogP5.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.93
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid (CID 11228064) is [2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid is O=C(C([Hg])=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid?
The InChIKey is OXFJRBMNBHLPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrOP.C2HF3O2.Hg/c27-22-18-16-21(17-19-22)26(28)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;3-2(4,5)1(6)7;/h1-19H;(H,6,7);.
What are the key properties of [2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid?
[2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid has a molecular weight of 772.93 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11228064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).