tris(benzene-1,3-dicarboxylic acid);terephthalic acid

C80H60O40 — CID 173416793

IUPACtris(benzene-1,3-dicarboxylic acid);terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/10C8H6O4/c7*9-7(10)5-1-2-6(4-3-5)8(11)12;3*9-7(10)5-2-1-3-6(4-5)8(11)12/h10*1-4H,(H,9,10)(H,11,12)
InChIKeyDDGGVCOAAMBYSO-UHFFFAOYSA-N
MW1661.32 g/mol
LogP10.83
Rot. Bonds20

About tris(benzene-1,3-dicarboxylic acid);terephthalic acid

tris(benzene-1,3-dicarboxylic acid);terephthalic acid (PubChem CID 173416793) has the molecular formula C80H60O40 and a molecular weight of 1661.32 g/mol. Its IUPAC name is tris(benzene-1,3-dicarboxylic acid);terephthalic acid.

Molecular Properties

Compound Nametris(benzene-1,3-dicarboxylic acid);terephthalic acid
PubChem CID173416793
Molecular FormulaC80H60O40
Molecular Weight1661.32 g/mol
Exact Mass1660.27
IUPAC Nametris(benzene-1,3-dicarboxylic acid);terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/10C8H6O4/c7*9-7(10)5-1-2-6(4-3-5)8(11)12;3*9-7(10)5-2-1-3-6(4-5)8(11)12/h10*1-4H,(H,9,10)(H,11,12)
InChIKeyDDGGVCOAAMBYSO-UHFFFAOYSA-N
XLogP10.83
TPSA746.00 Ų
H-Bond Donors20
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001661.32
LogP ≤ 510.83
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1020

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Related Compounds

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CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
CID 23364686
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
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benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid
CID 22561490
3-(3-carboxybenzoyl)benzoic acid
CID 754396
3-(4-carboxybenzoyl)oxycarbonylbenzoic acid
CID 174415332
benzene-1,3-dicarboxylic acid;dichlorotitanium
CID 22957310

Frequently Asked Questions

What is the IUPAC name of tris(benzene-1,3-dicarboxylic acid);terephthalic acid?
The IUPAC name of tris(benzene-1,3-dicarboxylic acid);terephthalic acid (CID 173416793) is tris(benzene-1,3-dicarboxylic acid);terephthalic acid.
What is the SMILES notation for tris(benzene-1,3-dicarboxylic acid);terephthalic acid?
The canonical SMILES for tris(benzene-1,3-dicarboxylic acid);terephthalic acid is O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of tris(benzene-1,3-dicarboxylic acid);terephthalic acid?
The InChIKey is DDGGVCOAAMBYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/10C8H6O4/c7*9-7(10)5-1-2-6(4-3-5)8(11)12;3*9-7(10)5-2-1-3-6(4-5)8(11)12/h10*1-4H,(H,9,10)(H,11,12).
What are the key properties of tris(benzene-1,3-dicarboxylic acid);terephthalic acid?
tris(benzene-1,3-dicarboxylic acid);terephthalic acid has a molecular weight of 1661.32 g/mol, XLogP of 10.83, 20 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tris(benzene-1,3-dicarboxylic acid);terephthalic acid is sourced from PubChem (CID 173416793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).