bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate

C36H26Cl2N2O8 — CID 139052084

IUPACbis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
SMILESClc1ccccc1/C=C/c1cc[nH+]cc1.Clc1ccccc1/C=C/c1cc[nH+]cc1.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O
InChIInChI=1S/2C13H10ClN.C10H6O8/c2*14-13-4-2-1-3-12(13)6-5-11-7-9-15-10-8-11;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-10H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/b2*6-5+;
InChIKeyKWDBXBHOLWRUKR-PJJNIZFLSA-N
MW685.52 g/mol
LogP4.46
Rot. Bonds8

About bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate

bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate (PubChem CID 139052084) has the molecular formula C36H26Cl2N2O8 and a molecular weight of 685.52 g/mol. Its IUPAC name is bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
PubChem CID139052084
Molecular FormulaC36H26Cl2N2O8
Molecular Weight685.52 g/mol
Exact Mass684.11
IUPAC Namebis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
SMILESClc1ccccc1/C=C/c1cc[nH+]cc1.Clc1ccccc1/C=C/c1cc[nH+]cc1.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O
InChIInChI=1S/2C13H10ClN.C10H6O8/c2*14-13-4-2-1-3-12(13)6-5-11-7-9-15-10-8-11;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-10H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/b2*6-5+;
InChIKeyKWDBXBHOLWRUKR-PJJNIZFLSA-N
XLogP4.46
TPSA183.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate?
The IUPAC name of bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate (CID 139052084) is bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate?
The canonical SMILES for bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate is Clc1ccccc1/C=C/c1cc[nH+]cc1.Clc1ccccc1/C=C/c1cc[nH+]cc1.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.
What is the InChIKey of bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate?
The InChIKey is KWDBXBHOLWRUKR-PJJNIZFLSA-N. The full InChI is InChI=1S/2C13H10ClN.C10H6O8/c2*14-13-4-2-1-3-12(13)6-5-11-7-9-15-10-8-11;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-10H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/b2*6-5+;.
What are the key properties of bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate?
bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate has a molecular weight of 685.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 139052084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).