4,5-diphenylbenzene-1,2,3-tricarboxylic acid

C21H14O6 — CID 91377985

IUPAC4,5-diphenylbenzene-1,2,3-tricarboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)c(-c2ccccc2)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C21H14O6/c22-19(23)15-11-14(12-7-3-1-4-8-12)16(13-9-5-2-6-10-13)18(21(26)27)17(15)20(24)25/h1-11H,(H,22,23)(H,24,25)(H,26,27)
InChIKeyIDVUWXOPTJOFAX-UHFFFAOYSA-N
MW362.34 g/mol
LogP4.12
Rot. Bonds5

About 4,5-diphenylbenzene-1,2,3-tricarboxylic acid

4,5-diphenylbenzene-1,2,3-tricarboxylic acid (PubChem CID 91377985) has the molecular formula C21H14O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is 4,5-diphenylbenzene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4,5-diphenylbenzene-1,2,3-tricarboxylic acid
PubChem CID91377985
Molecular FormulaC21H14O6
Molecular Weight362.34 g/mol
Exact Mass362.08
IUPAC Name4,5-diphenylbenzene-1,2,3-tricarboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)c(-c2ccccc2)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C21H14O6/c22-19(23)15-11-14(12-7-3-1-4-8-12)16(13-9-5-2-6-10-13)18(21(26)27)17(15)20(24)25/h1-11H,(H,22,23)(H,24,25)(H,26,27)
InChIKeyIDVUWXOPTJOFAX-UHFFFAOYSA-N
XLogP4.12
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid
CID 23357409
5-[2-[2-(2-phenylphenyl)phenyl]phenyl]benzene-1,2,3,4-tetracarboxylic acid
CID 139991262
9-oxo-1,4-diphenylfluorene-3-carboxylic acid
CID 141295557
3,4,5-tris(4-methylphenyl)phthalic acid
CID 19903031
4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid
CID 22165122
5-amino-2,3-diphenylterephthalic acid
CID 174316349
3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid
CID 54120175
3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid
CID 175738927
6-(2-phenylphenyl)benzene-1,2,4-tricarboxylic acid
CID 139636462
3-phenylphthalic acid;dihydrobromide
CID 67683459
2-amino-3-fluoro-5-phenylterephthalic acid
CID 175158436
2,5-dichloro-3-phenylbenzoic acid
CID 70699464

Frequently Asked Questions

What is the IUPAC name of 4,5-diphenylbenzene-1,2,3-tricarboxylic acid?
The IUPAC name of 4,5-diphenylbenzene-1,2,3-tricarboxylic acid (CID 91377985) is 4,5-diphenylbenzene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4,5-diphenylbenzene-1,2,3-tricarboxylic acid?
The canonical SMILES for 4,5-diphenylbenzene-1,2,3-tricarboxylic acid is O=C(O)c1cc(-c2ccccc2)c(-c2ccccc2)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 4,5-diphenylbenzene-1,2,3-tricarboxylic acid?
The InChIKey is IDVUWXOPTJOFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O6/c22-19(23)15-11-14(12-7-3-1-4-8-12)16(13-9-5-2-6-10-13)18(21(26)27)17(15)20(24)25/h1-11H,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4,5-diphenylbenzene-1,2,3-tricarboxylic acid?
4,5-diphenylbenzene-1,2,3-tricarboxylic acid has a molecular weight of 362.34 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenylbenzene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 91377985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).