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

C56H44N6O26Pd — CID 139145282

IUPACbis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyridin-2-amine);dihydrate
SMILESO.O.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(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1
InChIInChI=1S/2C10H9N3.4C9H6O6.2H2O.Pd/c2*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;4*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;/h2*1-8H,(H,11,12,13);4*1-3H,(H,10,11)(H,12,13)(H,14,15);2*1H2;/q;;;;;;;;+2/p-2
InChIKeyLWNVUYCTJJEPAC-UHFFFAOYSA-L
MW1323.40 g/mol
LogP3.24
Rot. Bonds16

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

bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyridin-2-amine);dihydrate (PubChem CID 139145282) has the molecular formula C56H44N6O26Pd and a molecular weight of 1323.40 g/mol. Its IUPAC name is bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyridin-2-amine);dihydrate.

Molecular Properties

Compound Namebis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyridin-2-amine);dihydrate
PubChem CID139145282
Molecular FormulaC56H44N6O26Pd
Molecular Weight1323.40 g/mol
Exact Mass1322.13
IUPAC Namebis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyridin-2-amine);dihydrate
SMILESO.O.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(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1
InChIInChI=1S/2C10H9N3.4C9H6O6.2H2O.Pd/c2*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;4*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;/h2*1-8H,(H,11,12,13);4*1-3H,(H,10,11)(H,12,13)(H,14,15);2*1H2;/q;;;;;;;;+2/p-2
InChIKeyLWNVUYCTJJEPAC-UHFFFAOYSA-L
XLogP3.24
TPSA591.88 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.40
LogP ≤ 53.24
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

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Related Compounds

Benzene-1,3-dicarboxylic acid-4-methylpyridine (1/2)
CID 139059701
(mu-Biphenyl-4,4'-dicarboxylato)bis[(2-aminopyridine)silver(I)]
CID 139067240
Benzene-1,3-dicarboxylic acid111,2-bis(4-pyridyl)ethene (1/1)
CID 139082351
CID 139145275
CID 139145275
bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)
CID 139145283
bis(3,5-dicarboxybenzoate);methanol;palladium(2+);bis(N-pyridin-2-ylpyrimidin-2-amine)
CID 139145284
2:3 co-crystal Form II of Trimesic acid and 1,2-bis(4-pyridyl)ethane
CID 139145756
Bis(benzene-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139146857
CID 139147013
CID 139147013
benzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one)
CID 139175718
tetrakis(2-(2,3-dimethylanilino)benzoate);bis(manganese(2+));bis(N-pyridin-2-ylpyridin-2-amine)
CID 139178835
N,N'-bis(2-pyridyl)-1,3-diaminobenzene 1,3-benzenedicarboxylic acid
CID 139190083

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-ylpyridin-2-amine);dihydrate?
The IUPAC name of bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyridin-2-amine);dihydrate (CID 139145282) is bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyridin-2-amine);dihydrate.
What is the SMILES notation for bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyridin-2-amine);dihydrate?
The canonical SMILES for bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyridin-2-amine);dihydrate is O.O.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(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1.
What is the InChIKey of bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyridin-2-amine);dihydrate?
The InChIKey is LWNVUYCTJJEPAC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H9N3.4C9H6O6.2H2O.Pd/c2*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;4*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;/h2*1-8H,(H,11,12,13);4*1-3H,(H,10,11)(H,12,13)(H,14,15);2*1H2;/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-ylpyridin-2-amine);dihydrate?
bis(benzene-1,3,5-tricarboxylic acid);bis(3,5-dicarboxybenzoate);palladium(2+);bis(N-pyridin-2-ylpyridin-2-amine);dihydrate has a molecular weight of 1323.40 g/mol, XLogP of 3.24, 16 rotatable bonds, 12 hydrogen bond donors, and 20 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-ylpyridin-2-amine);dihydrate is sourced from PubChem (CID 139145282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).