bis(benzene-1,3-dicarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

C40H32N4O8 — CID 139082351

IUPACbis(benzene-1,3-dicarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/2C12H10N2.2C8H6O4/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*1-10H;2*1-4H,(H,9,10)(H,11,12)/b2*2-1+;;
InChIKeyONTUMNANHUUJDJ-WOGKQDBSSA-N
MW696.72 g/mol
LogP7.46
Rot. Bonds8

About bis(benzene-1,3-dicarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

bis(benzene-1,3-dicarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (PubChem CID 139082351) has the molecular formula C40H32N4O8 and a molecular weight of 696.72 g/mol. Its IUPAC name is bis(benzene-1,3-dicarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).

Molecular Properties

Compound Namebis(benzene-1,3-dicarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
PubChem CID139082351
Molecular FormulaC40H32N4O8
Molecular Weight696.72 g/mol
Exact Mass696.22
IUPAC Namebis(benzene-1,3-dicarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/2C12H10N2.2C8H6O4/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*1-10H;2*1-4H,(H,9,10)(H,11,12)/b2*2-1+;;
InChIKeyONTUMNANHUUJDJ-WOGKQDBSSA-N
XLogP7.46
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.72
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
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
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
4,4'-([2,3'-Bipyridine]-4,6-diyl) dibenzoic acid
CID 155920059
Benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 15377128
Benzene-1,2,3-tricarboxylic acid;4-pyridin-4-ylpyridine
CID 71413251
4-[[4-[1-[(4-Carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431

Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3-dicarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The IUPAC name of bis(benzene-1,3-dicarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (CID 139082351) is bis(benzene-1,3-dicarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).
What is the SMILES notation for bis(benzene-1,3-dicarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The canonical SMILES for bis(benzene-1,3-dicarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) is C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of bis(benzene-1,3-dicarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The InChIKey is ONTUMNANHUUJDJ-WOGKQDBSSA-N. The full InChI is InChI=1S/2C12H10N2.2C8H6O4/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*1-10H;2*1-4H,(H,9,10)(H,11,12)/b2*2-1+;;.
What are the key properties of bis(benzene-1,3-dicarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
bis(benzene-1,3-dicarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) has a molecular weight of 696.72 g/mol, XLogP of 7.46, 8 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-[(E)-2-pyridin-4-ylethenyl]pyridine) is sourced from PubChem (CID 139082351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).