bis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)

C38H34N8O14Pd — CID 139145284

IUPACbis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)
SMILESCO.CO.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
InChIInChI=1S/2C9H8N4.2C9H6O6.2CH4O.Pd/c2*1-2-5-10-8(4-1)13-9-11-6-3-7-12-9;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*1-2;/h2*1-7H,(H,10,11,12,13);2*1-3H,(H,10,11)(H,12,13)(H,14,15);2*2H,1H3;/q;;;;;;+2/p-2
InChIKeyRVEQMXQJUYHLCV-UHFFFAOYSA-L
MW933.15 g/mol
LogP1.34
Rot. Bonds10

About bis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)

bis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine) (PubChem CID 139145284) has the molecular formula C38H34N8O14Pd and a molecular weight of 933.15 g/mol. Its IUPAC name is bis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine).

Molecular Properties

Compound Namebis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)
PubChem CID139145284
Molecular FormulaC38H34N8O14Pd
Molecular Weight933.15 g/mol
Exact Mass932.12
IUPAC Namebis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)
SMILESCO.CO.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
InChIInChI=1S/2C9H8N4.2C9H6O6.2CH4O.Pd/c2*1-2-5-10-8(4-1)13-9-11-6-3-7-12-9;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*1-2;/h2*1-7H,(H,10,11,12,13);2*1-3H,(H,10,11)(H,12,13)(H,14,15);2*2H,1H3;/q;;;;;;+2/p-2
InChIKeyRVEQMXQJUYHLCV-UHFFFAOYSA-L
XLogP1.34
TPSA371.32 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.15
LogP ≤ 51.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)?
The IUPAC name of bis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine) (CID 139145284) is bis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine).
What is the SMILES notation for bis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)?
The canonical SMILES for bis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine) is CO.CO.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(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)?
The InChIKey is RVEQMXQJUYHLCV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H8N4.2C9H6O6.2CH4O.Pd/c2*1-2-5-10-8(4-1)13-9-11-6-3-7-12-9;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*1-2;/h2*1-7H,(H,10,11,12,13);2*1-3H,(H,10,11)(H,12,13)(H,14,15);2*2H,1H3;/q;;;;;;+2/p-2.
What are the key properties of bis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)?
bis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine) has a molecular weight of 933.15 g/mol, XLogP of 1.34, 10 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine) is sourced from PubChem (CID 139145284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).