benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium)

C56H44O4P2 — CID 20544407

IUPACbenzene-1,3-dicarboxylate;bis(tetraphenylphosphanium)
SMILESO=C([O-])c1cccc(C(=O)[O-])c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20P.C8H6O4/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;9-7(10)5-2-1-3-6(4-5)8(11)12/h2*1-20H;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyUALRIXYIPWRMFX-UHFFFAOYSA-L
MW842.91 g/mol
LogP7.03
Rot. Bonds10

About benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium)

benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium) (PubChem CID 20544407) has the molecular formula C56H44O4P2 and a molecular weight of 842.91 g/mol. Its IUPAC name is benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium).

Molecular Properties

Compound Namebenzene-1,3-dicarboxylate;bis(tetraphenylphosphanium)
PubChem CID20544407
Molecular FormulaC56H44O4P2
Molecular Weight842.91 g/mol
Exact Mass842.27
IUPAC Namebenzene-1,3-dicarboxylate;bis(tetraphenylphosphanium)
SMILESO=C([O-])c1cccc(C(=O)[O-])c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20P.C8H6O4/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;9-7(10)5-2-1-3-6(4-5)8(11)12/h2*1-20H;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyUALRIXYIPWRMFX-UHFFFAOYSA-L
XLogP7.03
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.91
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-dicarboxylic acid;tetraphenylphosphanium
CID 146567535
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
cerium(3+) tribenzoate
CID 6452877
sodium 3-carboxybenzoate
CID 23668865
bis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium)
CID 159888478
calcium;3-carboxybenzoate;hydroxide
CID 140685957
potassium;3-carboxybenzoate;triphenylphosphanium;hydroxide
CID 159149047
dimethyl(diphenyl)phosphanium benzoate
CID 18355987
3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide
CID 171375740
cobalt(3+) tribenzoate
CID 20537733
benzoate tetrahydrate
CID 18510013

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium)?
The IUPAC name of benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium) (CID 20544407) is benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium).
What is the SMILES notation for benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium)?
The canonical SMILES for benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium) is O=C([O-])c1cccc(C(=O)[O-])c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium)?
The InChIKey is UALRIXYIPWRMFX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H20P.C8H6O4/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;9-7(10)5-2-1-3-6(4-5)8(11)12/h2*1-20H;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2.
What are the key properties of benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium)?
benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium) has a molecular weight of 842.91 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium) is sourced from PubChem (CID 20544407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).