4-[tris(4-carboxyphenyl)methyl]benzoic acid

C29H20O8 — CID 15501836

IUPAC4-[tris(4-carboxyphenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H20O8/c30-25(31)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(32)33,23-13-5-19(6-14-23)27(34)35)24-15-7-20(8-16-24)28(36)37/h1-16H,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyVSFXBCHNPQPWBX-UHFFFAOYSA-N
MW496.47 g/mol
LogP4.86
Rot. Bonds8

About 4-[tris(4-carboxyphenyl)methyl]benzoic acid

4-[tris(4-carboxyphenyl)methyl]benzoic acid (PubChem CID 15501836) has the molecular formula C29H20O8 and a molecular weight of 496.47 g/mol. Its IUPAC name is 4-[tris(4-carboxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[tris(4-carboxyphenyl)methyl]benzoic acid
PubChem CID15501836
Molecular FormulaC29H20O8
Molecular Weight496.47 g/mol
Exact Mass496.12
IUPAC Name4-[tris(4-carboxyphenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H20O8/c30-25(31)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(32)33,23-13-5-19(6-14-23)27(34)35)24-15-7-20(8-16-24)28(36)37/h1-16H,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyVSFXBCHNPQPWBX-UHFFFAOYSA-N
XLogP4.86
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[tris(4-carboxyphenyl)methyl]benzoic acid?
The IUPAC name of 4-[tris(4-carboxyphenyl)methyl]benzoic acid (CID 15501836) is 4-[tris(4-carboxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 4-[tris(4-carboxyphenyl)methyl]benzoic acid?
The canonical SMILES for 4-[tris(4-carboxyphenyl)methyl]benzoic acid is O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[tris(4-carboxyphenyl)methyl]benzoic acid?
The InChIKey is VSFXBCHNPQPWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O8/c30-25(31)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(32)33,23-13-5-19(6-14-23)27(34)35)24-15-7-20(8-16-24)28(36)37/h1-16H,(H,30,31)(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 4-[tris(4-carboxyphenyl)methyl]benzoic acid?
4-[tris(4-carboxyphenyl)methyl]benzoic acid has a molecular weight of 496.47 g/mol, XLogP of 4.86, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tris(4-carboxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 15501836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).