bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine

C30H20N2O16 — CID 71380958

IUPACbis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C10H6O8/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyVGHOPQLXUXTBIJ-UHFFFAOYSA-N
MW664.49 g/mol
LogP3.10
Rot. Bonds9

About bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine

bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine (PubChem CID 71380958) has the molecular formula C30H20N2O16 and a molecular weight of 664.49 g/mol. Its IUPAC name is bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine.

Molecular Properties

Compound Namebis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine
PubChem CID71380958
Molecular FormulaC30H20N2O16
Molecular Weight664.49 g/mol
Exact Mass664.08
IUPAC Namebis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C10H6O8/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyVGHOPQLXUXTBIJ-UHFFFAOYSA-N
XLogP3.10
TPSA324.18 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.49
LogP ≤ 53.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

2,5-dipyridin-4-ylterephthalic acid
CID 163197795
2-hydroxy-4-pyridin-4-ylbenzoic acid
CID 22710668
2-fluoro-5-pyridin-4-ylpyridine-3-carboxylic acid
CID 46315833
bis(4-amino-2-hydroxybenzoic acid);4-pyridin-4-ylpyridine
CID 139146382
3-pyridin-4-ylnaphthalene-1-carboxylic acid
CID 3348527
2-aminobenzoic acid;4-phenylpyridine
CID 139196914
2,4-dimethyl-5-pyridin-4-ylbenzoic acid
CID 107515528
4-pyridin-4-ylpyridine;thiophene-2,5-dicarboxylic acid
CID 71406990
4-pyridin-4-ylthiophene-3-carboxylic acid
CID 83235084
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
ethane;2-oxo-6-pyridin-4-yl-1H-pyridine-3-carboxylic acid
CID 91141021
5-pyridin-4-ylnaphthalene-1-carboxylic acid
CID 22118910

Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine?
The IUPAC name of bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine (CID 71380958) is bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine.
What is the SMILES notation for bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine?
The canonical SMILES for bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine is O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine?
The InChIKey is VGHOPQLXUXTBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C10H6O8/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine?
bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine has a molecular weight of 664.49 g/mol, XLogP of 3.10, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine is sourced from PubChem (CID 71380958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).