benzene-1,3-dicarboxylic acid;tetraphenylphosphanium

C32H26O4P+ — CID 146567535

IUPACbenzene-1,3-dicarboxylic acid;tetraphenylphosphanium
SMILESO=C(O)c1cccc(C(=O)O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C8H6O4/c1-5-13-21(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/h1-20H;1-4H,(H,9,10)(H,11,12)/q+1;
InChIKeyOQXCIDXWUPZCNA-UHFFFAOYSA-N
MW505.53 g/mol
LogP5.39
Rot. Bonds6

About benzene-1,3-dicarboxylic acid;tetraphenylphosphanium

benzene-1,3-dicarboxylic acid;tetraphenylphosphanium (PubChem CID 146567535) has the molecular formula C32H26O4P+ and a molecular weight of 505.53 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;tetraphenylphosphanium.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;tetraphenylphosphanium
PubChem CID146567535
Molecular FormulaC32H26O4P+
Molecular Weight505.53 g/mol
Exact Mass505.16
IUPAC Namebenzene-1,3-dicarboxylic acid;tetraphenylphosphanium
SMILESO=C(O)c1cccc(C(=O)O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C8H6O4/c1-5-13-21(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/h1-20H;1-4H,(H,9,10)(H,11,12)/q+1;
InChIKeyOQXCIDXWUPZCNA-UHFFFAOYSA-N
XLogP5.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium)
CID 20544407
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
3-(3-carboxybenzoyl)benzoic acid
CID 754396
benzene-1,3-dicarboxylic acid;dichlorotitanium
CID 22957310
tris(3-carboxyphenyl)-phenacylphosphanium
CID 139734727

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;tetraphenylphosphanium?
The IUPAC name of benzene-1,3-dicarboxylic acid;tetraphenylphosphanium (CID 146567535) is benzene-1,3-dicarboxylic acid;tetraphenylphosphanium.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;tetraphenylphosphanium?
The canonical SMILES for benzene-1,3-dicarboxylic acid;tetraphenylphosphanium is O=C(O)c1cccc(C(=O)O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;tetraphenylphosphanium?
The InChIKey is OQXCIDXWUPZCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20P.C8H6O4/c1-5-13-21(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/h1-20H;1-4H,(H,9,10)(H,11,12)/q+1;.
What are the key properties of benzene-1,3-dicarboxylic acid;tetraphenylphosphanium?
benzene-1,3-dicarboxylic acid;tetraphenylphosphanium has a molecular weight of 505.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;tetraphenylphosphanium is sourced from PubChem (CID 146567535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).