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

C30H22N4O8 — CID 139063824

IUPACbenzene-1,2,4,5-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C10H8N2.C10H6O8/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-8H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyOUSZKVQUHJBQRE-UHFFFAOYSA-N
MW566.53 g/mol
LogP4.77
Rot. Bonds6

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

benzene-1,2,4,5-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine) (PubChem CID 139063824) has the molecular formula C30H22N4O8 and a molecular weight of 566.53 g/mol. Its IUPAC name is benzene-1,2,4,5-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine).

Molecular Properties

Compound Namebenzene-1,2,4,5-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)
PubChem CID139063824
Molecular FormulaC30H22N4O8
Molecular Weight566.53 g/mol
Exact Mass566.14
IUPAC Namebenzene-1,2,4,5-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C10H8N2.C10H6O8/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-8H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyOUSZKVQUHJBQRE-UHFFFAOYSA-N
XLogP4.77
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
Sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate
CID 137464131
2-Naphthalenecarboxylic acid, 5,6-dihydro-7-(3-pyridinyl)-
CID 3077880
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
4,4'-([2,2'-Bipyridine]-4,4'-diyl)dibenzoic acid
CID 1515250
4-[(2,2':6',2''-Terpyridin)-4''-yl]benzoic acid
CID 21197032
5-(Pyridin-4-yl)isophthalic acid
CID 86278369
4,4'-([4,4'-Bipyridine]-2,6-diyl)dibenzoic acid
CID 91036592
4-([4,2':6',4''-Terpyridin]-4'-yl)benzoic acid
CID 102289736
4,4'-Bipyridine-terephthalic acid (1/1)
CID 118596757
6-(3-Pyridyl)isophthalic acid
CID 122366830

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)?
The IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine) (CID 139063824) is benzene-1,2,4,5-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine).
What is the SMILES notation for benzene-1,2,4,5-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)?
The canonical SMILES for benzene-1,2,4,5-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine) is O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of benzene-1,2,4,5-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)?
The InChIKey is OUSZKVQUHJBQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8N2.C10H6O8/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-8H;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;bis(4-pyridin-4-ylpyridine)?
benzene-1,2,4,5-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine) has a molecular weight of 566.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4,5-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine) is sourced from PubChem (CID 139063824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).