bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)

C40H36N4O8 — CID 139146857

IUPACbis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C12H12N2.2C8H6O4/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-7(10)5-2-1-3-6(4-5)8(11)12/h2*3-10H,1-2H2;2*1-4H,(H,9,10)(H,11,12)
InChIKeyUAAHFDFHNXGODX-UHFFFAOYSA-N
MW700.75 g/mol
LogP6.69
Rot. Bonds10

About bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)

bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) (PubChem CID 139146857) has the molecular formula C40H36N4O8 and a molecular weight of 700.75 g/mol. Its IUPAC name is bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine).

Molecular Properties

Compound Namebis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)
PubChem CID139146857
Molecular FormulaC40H36N4O8
Molecular Weight700.75 g/mol
Exact Mass700.25
IUPAC Namebis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C12H12N2.2C8H6O4/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-7(10)5-2-1-3-6(4-5)8(11)12/h2*3-10H,1-2H2;2*1-4H,(H,9,10)(H,11,12)
InChIKeyUAAHFDFHNXGODX-UHFFFAOYSA-N
XLogP6.69
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.75
LogP ≤ 56.69
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
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
5-(Pyridin-3-yl)isophthalic acid
CID 101790245
4-([4,2':6',4''-Terpyridin]-4'-yl)benzoic acid
CID 102289736
4,4'-Bipyridine-terephthalic acid (1/1)
CID 118596757
Bis(2,2'-bipyridyl-4,4'-dicarboxylate) ruthenium
CID 129664332
1,1'-Bis(3,5-dicarboxyphenyl)-[4,4'-bipyridine]-1,1'-diium chloride
CID 132277721

Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)?
The IUPAC name of bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) (CID 139146857) is bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine).
What is the SMILES notation for bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)?
The canonical SMILES for bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) is O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)?
The InChIKey is UAAHFDFHNXGODX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12N2.2C8H6O4/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-7(10)5-2-1-3-6(4-5)8(11)12/h2*3-10H,1-2H2;2*1-4H,(H,9,10)(H,11,12).
What are the key properties of bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)?
bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) has a molecular weight of 700.75 g/mol, XLogP of 6.69, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) is sourced from PubChem (CID 139146857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).