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

C₄₀H₃₆N₄O₈ — CID 139146857

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 Name: Bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)
• PubChem CID: 139146857
• Molecular Formula: C₄₀H₃₆N₄O₈
• Molecular Weight: 700.75 g/mol
• Exact Mass: 700.25
• IUPAC Name: bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)
• SMILES: O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
• InChI: 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)
• InChIKey: UAAHFDFHNXGODX-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 200.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.75
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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).

Sources

• PubChem CID 139146857 — identifiers, structure, computed properties (public domain)

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