5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid

C28H18O4 — CID 175949462

IUPAC5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C#Cc2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(C(=O)O)c1
InChIInChI=1S/C28H18O4/c29-27(30)25-15-20(16-26(18-25)28(31)32)12-11-19-13-23(21-7-3-1-4-8-21)17-24(14-19)22-9-5-2-6-10-22/h1-10,13-18H,(H,29,30)(H,31,32)
InChIKeyZEFUBJSOZXGPQS-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.82
Rot. Bonds4

About 5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid

5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid (PubChem CID 175949462) has the molecular formula C28H18O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid
PubChem CID175949462
Molecular FormulaC28H18O4
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C#Cc2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(C(=O)O)c1
InChIInChI=1S/C28H18O4/c29-27(30)25-15-20(16-26(18-25)28(31)32)12-11-19-13-23(21-7-3-1-4-8-21)17-24(14-19)22-9-5-2-6-10-22/h1-10,13-18H,(H,29,30)(H,31,32)
InChIKeyZEFUBJSOZXGPQS-UHFFFAOYSA-N
XLogP5.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
CID 22140195
3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid
CID 140530012
5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid
CID 139949356
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
CID 139987206
3-(3-carboxyphenyl)-5-ethynylbenzoic acid
CID 139969699
sodium;hydride;4-phenylbenzoic acid
CID 173392993
2-(2-phenylethynyl)azulene
CID 139039957
4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid
CID 22140387
5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid
CID 71292662
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid (CID 175949462) is 5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C#Cc2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(C(=O)O)c1.
What is the InChIKey of 5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid?
The InChIKey is ZEFUBJSOZXGPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O4/c29-27(30)25-15-20(16-26(18-25)28(31)32)12-11-19-13-23(21-7-3-1-4-8-21)17-24(14-19)22-9-5-2-6-10-22/h1-10,13-18H,(H,29,30)(H,31,32).
What are the key properties of 5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid?
5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid has a molecular weight of 418.45 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175949462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).