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

C36H26Br2N2O8 — CID 139052081

IUPACbis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
SMILESBrc1ccc(/C=C/c2cc[nH+]cc2)cc1.Brc1ccc(/C=C/c2cc[nH+]cc2)cc1.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O
InChIInChI=1S/2C13H10BrN.C10H6O8/c2*14-13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12;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*2-1+;
InChIKeyNEBUQEIRBYZOGQ-BUOKYLHBSA-N
MW774.42 g/mol
LogP4.68
Rot. Bonds8

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

bis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate (PubChem CID 139052081) has the molecular formula C36H26Br2N2O8 and a molecular weight of 774.42 g/mol. Its IUPAC name is bis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
PubChem CID139052081
Molecular FormulaC36H26Br2N2O8
Molecular Weight774.42 g/mol
Exact Mass772.01
IUPAC Namebis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
SMILESBrc1ccc(/C=C/c2cc[nH+]cc2)cc1.Brc1ccc(/C=C/c2cc[nH+]cc2)cc1.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O
InChIInChI=1S/2C13H10BrN.C10H6O8/c2*14-13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12;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*2-1+;
InChIKeyNEBUQEIRBYZOGQ-BUOKYLHBSA-N
XLogP4.68
TPSA183.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.42
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-Diphenylterephthalic acid;4-pyridin-4-ylpyridine
CID 86226986
2-Methylpyridinium 2-carboxybenzoate-benzene-1,2-dicarboxylic acid (2/1)
CID 139048730
4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium)
CID 139052080
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
bis(4-[(E)-2-(3-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
CID 139052086
2,2'-Bipyridinium salt of benzene-1,2,4,5-tetracarboxylic acid
CID 139055226
4,4'-Trimethylenedipyridinium (1+) 1,3,5-benzenetricarboxylate (1-)
CID 139055924
4,4'-Bipyridinium bis(2,4,5-tricarboxylbenzoate)
CID 139059747
4-Methyl-2-(4-methylpyridin-2-yl)pyridinium 2,4,5-tricarboxybenzoate monohydrate
CID 139061737

Frequently Asked Questions

What is the IUPAC name of bis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate?
The IUPAC name of bis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate (CID 139052081) is bis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate?
The canonical SMILES for bis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate is Brc1ccc(/C=C/c2cc[nH+]cc2)cc1.Brc1ccc(/C=C/c2cc[nH+]cc2)cc1.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.
What is the InChIKey of bis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate?
The InChIKey is NEBUQEIRBYZOGQ-BUOKYLHBSA-N. The full InChI is InChI=1S/2C13H10BrN.C10H6O8/c2*14-13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12;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*2-1+;.
What are the key properties of bis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate?
bis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate has a molecular weight of 774.42 g/mol, XLogP of 4.68, 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-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 139052081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).