Benzoic acid;bis(pyridine-4-carboxamide)

C₄₀H₃₆N₄O₁₀ — CID 139147421

About Benzoic acid;bis(pyridine-4-carboxamide)

Benzoic acid;bis(pyridine-4-carboxamide) (PubChem CID 139147421) has the molecular formula C₄₀H₃₆N₄O₁₀ and a molecular weight of 732.75 g/mol. Its IUPAC name is benzoic acid;bis(pyridine-4-carboxamide).

Molecular Properties

• Compound Name: Benzoic acid;bis(pyridine-4-carboxamide)
• PubChem CID: 139147421
• Molecular Formula: C₄₀H₃₆N₄O₁₀
• Molecular Weight: 732.75 g/mol
• Exact Mass: 732.24
• IUPAC Name: benzoic acid;bis(pyridine-4-carboxamide)
• SMILES: NC(=O)c1ccncc1.NC(=O)c1ccncc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
• InChI: InChI=1S/4C7H6O2.2C6H6N2O/c4*8-7(9)6-4-2-1-3-5-6;2*7-6(9)5-1-3-8-4-2-5/h4*1-5H,(H,8,9);2*1-4H,(H2,7,9)
• InChIKey: FJZWJXQXLAFANG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 261.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.75
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Benzoic acid;bis(pyridine-4-carboxamide)?

The IUPAC name of Benzoic acid;bis(pyridine-4-carboxamide) (CID 139147421) is benzoic acid;bis(pyridine-4-carboxamide).

What is the SMILES notation for Benzoic acid;bis(pyridine-4-carboxamide)?

The canonical SMILES for Benzoic acid;bis(pyridine-4-carboxamide) is NC(=O)c1ccncc1.NC(=O)c1ccncc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.

What is the InChIKey of Benzoic acid;bis(pyridine-4-carboxamide)?

The InChIKey is FJZWJXQXLAFANG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H6O2.2C6H6N2O/c4*8-7(9)6-4-2-1-3-5-6;2*7-6(9)5-1-3-8-4-2-5/h4*1-5H,(H,8,9);2*1-4H,(H2,7,9).

What are the key properties of Benzoic acid;bis(pyridine-4-carboxamide)?

Benzoic acid;bis(pyridine-4-carboxamide) has a molecular weight of 732.75 g/mol, XLogP of 5.90, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Benzoic acid;bis(pyridine-4-carboxamide) is sourced from PubChem (CID 139147421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139147421 — identifiers, structure, computed properties (public domain)

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