tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride

C27H21Cl3O18 — CID 66646410

IUPACtris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
SMILESCl.Cl.Cl.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/3C9H6O6.3ClH/c3*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;/h3*1-3H,(H,10,11)(H,12,13)(H,14,15);3*1H
InChIKeyGXBRHCCEHANKBK-UHFFFAOYSA-N
MW739.81 g/mol
LogP3.61
Rot. Bonds9

About tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride

tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride (PubChem CID 66646410) has the molecular formula C27H21Cl3O18 and a molecular weight of 739.81 g/mol. Its IUPAC name is tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride.

Molecular Properties

Compound Nametris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
PubChem CID66646410
Molecular FormulaC27H21Cl3O18
Molecular Weight739.81 g/mol
Exact Mass737.98
IUPAC Nametris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
SMILESCl.Cl.Cl.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/3C9H6O6.3ClH/c3*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;/h3*1-3H,(H,10,11)(H,12,13)(H,14,15);3*1H
InChIKeyGXBRHCCEHANKBK-UHFFFAOYSA-N
XLogP3.61
TPSA335.70 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.81
LogP ≤ 53.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride?
The IUPAC name of tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride (CID 66646410) is tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride.
What is the SMILES notation for tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride?
The canonical SMILES for tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride is Cl.Cl.Cl.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride?
The InChIKey is GXBRHCCEHANKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H6O6.3ClH/c3*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;/h3*1-3H,(H,10,11)(H,12,13)(H,14,15);3*1H.
What are the key properties of tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride?
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride has a molecular weight of 739.81 g/mol, XLogP of 3.61, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride is sourced from PubChem (CID 66646410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).