bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)

C54H38N8O24Pd — CID 139145283

About bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)

bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine) (PubChem CID 139145283) has the molecular formula C54H38N8O24Pd and a molecular weight of 1289.35 g/mol. Its IUPAC name is bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine).

Molecular Properties

• Compound Name: bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)
• PubChem CID: 139145283
• Molecular Formula: C54H38N8O24Pd
• Molecular Weight: 1289.35 g/mol
• Exact Mass: 1288.10
• IUPAC Name: bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)
• SMILES: O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.[Pd+2].c1ccc(Nc2ncccn2)nc1.c1ccc(Nc2ncccn2)nc1
• InChI: InChI=1S/2C9H8N4.4C9H6O6.Pd/c2*1-2-5-10-8(4-1)13-9-11-6-3-7-12-9;4*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h2*1-7H,(H,10,11,12,13);4*1-3H,(H,10,11)(H,12,13)(H,14,15);/q;;;;;;+2/p-2
• InChIKey: DRJUCFMYLCIOJX-UHFFFAOYSA-L
• XLogP: 3.68
• TPSA: 554.66 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.35
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)?

The IUPAC name of bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine) (CID 139145283) is bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine).

What is the SMILES notation for bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)?

The canonical SMILES for bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine) is O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.[Pd+2].c1ccc(Nc2ncccn2)nc1.c1ccc(Nc2ncccn2)nc1.

What is the InChIKey of bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)?

The InChIKey is DRJUCFMYLCIOJX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H8N4.4C9H6O6.Pd/c2*1-2-5-10-8(4-1)13-9-11-6-3-7-12-9;4*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h2*1-7H,(H,10,11,12,13);4*1-3H,(H,10,11)(H,12,13)(H,14,15);/q;;;;;;+2/p-2.

What are the key properties of bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)?

bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine) has a molecular weight of 1289.35 g/mol, XLogP of 3.68, 16 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine) is sourced from PubChem (CID 139145283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).