benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-4-ylpyridine)

C40H28N4O16 — CID 139068048

IUPACbenzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-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.c1ccc(-c2cc[nH+]cc2)nc1.c1ccc(-c2cc[nH+]cc2)nc1
InChIInChI=1S/2C10H8N2.2C10H6O8/c2*1-2-6-12-10(3-1)9-4-7-11-8-5-9;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeySZKFXAMMLGGKLC-UHFFFAOYSA-N
MW820.68 g/mol
LogP1.41
Rot. Bonds10

About benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-4-ylpyridine)

benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-4-ylpyridine) (PubChem CID 139068048) has the molecular formula C40H28N4O16 and a molecular weight of 820.68 g/mol. Its IUPAC name is benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-4-ylpyridine).

Molecular Properties

Compound Namebenzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-4-ylpyridine)
PubChem CID139068048
Molecular FormulaC40H28N4O16
Molecular Weight820.68 g/mol
Exact Mass820.15
IUPAC Namebenzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-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.c1ccc(-c2cc[nH+]cc2)nc1.c1ccc(-c2cc[nH+]cc2)nc1
InChIInChI=1S/2C10H8N2.2C10H6O8/c2*1-2-6-12-10(3-1)9-4-7-11-8-5-9;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeySZKFXAMMLGGKLC-UHFFFAOYSA-N
XLogP1.41
TPSA358.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.68
LogP ≤ 51.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

2-phenyl-3-(4-pyridyl)-5-[(4-carboxy)phenyl]-1H-pyrrole
CID 44323661
4-(10,15,20-Tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid
CID 57193118
Benzene-1,2,4,5-tetracarboxylic acid;bis(1,7-phenanthroline)
CID 85851541
N,N'-bis(3-pyridylmethyl)pyromellitic diimide
CID 129856980
2-Methylpyridinium 2-carboxybenzoate-benzene-1,2-dicarboxylic acid (2/1)
CID 139048730
5-(3,5-Dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139051405
4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium)
CID 139052080
bis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
CID 139052081
bis(4-[(E)-2-(3-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
CID 139052082
4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)
CID 139052083
bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
CID 139052084
4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)
CID 139052085

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-4-ylpyridine)?
The IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-4-ylpyridine) (CID 139068048) is benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-4-ylpyridine).
What is the SMILES notation for benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-4-ylpyridine)?
The canonical SMILES for benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-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.c1ccc(-c2cc[nH+]cc2)nc1.c1ccc(-c2cc[nH+]cc2)nc1.
What is the InChIKey of benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-4-ylpyridine)?
The InChIKey is SZKFXAMMLGGKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8N2.2C10H6O8/c2*1-2-6-12-10(3-1)9-4-7-11-8-5-9;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-4-ylpyridine)?
benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-4-ylpyridine) has a molecular weight of 820.68 g/mol, XLogP of 1.41, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-pyridin-1-ium-4-ylpyridine) is sourced from PubChem (CID 139068048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).