tris(3-carboxyphenyl)-phenacylphosphanium

C29H22O7P+ — CID 139734727

IUPACtris(3-carboxyphenyl)-phenacylphosphanium
SMILESO=C(O)c1cccc([P+](CC(=O)c2ccccc2)(c2cccc(C(=O)O)c2)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C29H21O7P/c30-26(19-7-2-1-3-8-19)18-37(23-12-4-9-20(15-23)27(31)32,24-13-5-10-21(16-24)28(33)34)25-14-6-11-22(17-25)29(35)36/h1-17H,18H2,(H2-,31,32,33,34,35,36)/p+1
InChIKeyBERZNGRHEWQXKW-UHFFFAOYSA-O
MW513.46 g/mol
LogP3.96
Rot. Bonds9

About tris(3-carboxyphenyl)-phenacylphosphanium

tris(3-carboxyphenyl)-phenacylphosphanium (PubChem CID 139734727) has the molecular formula C29H22O7P+ and a molecular weight of 513.46 g/mol. Its IUPAC name is tris(3-carboxyphenyl)-phenacylphosphanium.

Molecular Properties

Compound Nametris(3-carboxyphenyl)-phenacylphosphanium
PubChem CID139734727
Molecular FormulaC29H22O7P+
Molecular Weight513.46 g/mol
Exact Mass513.11
IUPAC Nametris(3-carboxyphenyl)-phenacylphosphanium
SMILESO=C(O)c1cccc([P+](CC(=O)c2ccccc2)(c2cccc(C(=O)O)c2)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C29H21O7P/c30-26(19-7-2-1-3-8-19)18-37(23-12-4-9-20(15-23)27(31)32,24-13-5-10-21(16-24)28(33)34)25-14-6-11-22(17-25)29(35)36/h1-17H,18H2,(H2-,31,32,33,34,35,36)/p+1
InChIKeyBERZNGRHEWQXKW-UHFFFAOYSA-O
XLogP3.96
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(3-azidophenyl)-phenacylphosphanium
CID 139734244
benzene-1,3-dicarboxylic acid;tetraphenylphosphanium
CID 146567535
naphthalen-1-yl-phenacyl-diphenylphosphanium
CID 139734884
3-(3-carboxybenzoyl)benzoic acid
CID 754396
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
tris(2-fluorophenyl)-phenacylphosphanium
CID 139734420
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
tris(4-cyclohexylphenyl)-phenacylphosphanium
CID 139734395

Frequently Asked Questions

What is the IUPAC name of tris(3-carboxyphenyl)-phenacylphosphanium?
The IUPAC name of tris(3-carboxyphenyl)-phenacylphosphanium (CID 139734727) is tris(3-carboxyphenyl)-phenacylphosphanium.
What is the SMILES notation for tris(3-carboxyphenyl)-phenacylphosphanium?
The canonical SMILES for tris(3-carboxyphenyl)-phenacylphosphanium is O=C(O)c1cccc([P+](CC(=O)c2ccccc2)(c2cccc(C(=O)O)c2)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of tris(3-carboxyphenyl)-phenacylphosphanium?
The InChIKey is BERZNGRHEWQXKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H21O7P/c30-26(19-7-2-1-3-8-19)18-37(23-12-4-9-20(15-23)27(31)32,24-13-5-10-21(16-24)28(33)34)25-14-6-11-22(17-25)29(35)36/h1-17H,18H2,(H2-,31,32,33,34,35,36)/p+1.
What are the key properties of tris(3-carboxyphenyl)-phenacylphosphanium?
tris(3-carboxyphenyl)-phenacylphosphanium has a molecular weight of 513.46 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-carboxyphenyl)-phenacylphosphanium is sourced from PubChem (CID 139734727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).