bis(1H-imidazole);terephthalic acid

C22H20N4O8 — CID 70395419

IUPACbis(1H-imidazole);terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/2C8H6O4.2C3H4N2/c2*9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-2-5-3-4-1/h2*1-4H,(H,9,10)(H,11,12);2*1-3H,(H,4,5)
InChIKeyAYKRWFYWXFOQSU-UHFFFAOYSA-N
MW468.42 g/mol
LogP2.99
Rot. Bonds4

About bis(1H-imidazole);terephthalic acid

bis(1H-imidazole);terephthalic acid (PubChem CID 70395419) has the molecular formula C22H20N4O8 and a molecular weight of 468.42 g/mol. Its IUPAC name is bis(1H-imidazole);terephthalic acid.

Molecular Properties

Compound Namebis(1H-imidazole);terephthalic acid
PubChem CID70395419
Molecular FormulaC22H20N4O8
Molecular Weight468.42 g/mol
Exact Mass468.13
IUPAC Namebis(1H-imidazole);terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/2C8H6O4.2C3H4N2/c2*9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-2-5-3-4-1/h2*1-4H,(H,9,10)(H,11,12);2*1-3H,(H,4,5)
InChIKeyAYKRWFYWXFOQSU-UHFFFAOYSA-N
XLogP2.99
TPSA206.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 52.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1H-imidazole);terephthalic acid?
The IUPAC name of bis(1H-imidazole);terephthalic acid (CID 70395419) is bis(1H-imidazole);terephthalic acid.
What is the SMILES notation for bis(1H-imidazole);terephthalic acid?
The canonical SMILES for bis(1H-imidazole);terephthalic acid is O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.c1c[nH]cn1.c1c[nH]cn1.
What is the InChIKey of bis(1H-imidazole);terephthalic acid?
The InChIKey is AYKRWFYWXFOQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6O4.2C3H4N2/c2*9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-2-5-3-4-1/h2*1-4H,(H,9,10)(H,11,12);2*1-3H,(H,4,5).
What are the key properties of bis(1H-imidazole);terephthalic acid?
bis(1H-imidazole);terephthalic acid has a molecular weight of 468.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-imidazole);terephthalic acid is sourced from PubChem (CID 70395419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).