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

C₃₆H₂₆Br₂N₂O₈ — CID 139052081

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 Name: Bis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
• PubChem CID: 139052081
• Molecular Formula: C₃₆H₂₆Br₂N₂O₈
• Molecular Weight: 774.42 g/mol
• Exact Mass: 772.01
• IUPAC Name: bis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
• SMILES: 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
• InChI: 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+
• InChIKey: NEBUQEIRBYZOGQ-BUOKYLHBSA-N
• XLogP: 4.68
• TPSA: 183.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.42
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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).

Sources

• PubChem CID 139052081 — identifiers, structure, computed properties (public domain)

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