dicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate

C44H57Cu2N23O29 — CID 139075972

IUPACdicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate
SMILESNc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.O.O.O.O.O.O.O=C(O)c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].[H+]
InChIInChI=1S/5C7H5NO4.3C3H6N6.2Cu.9H2O/c5*9-6(10)4-2-1-3-5(8-4)7(11)12;3*4-1-7-2(5)9-3(6)8-1;;;;;;;;;;;/h5*1-3H,(H,9,10)(H,11,12);3*(H6,4,5,6,7,8,9);;;9*1H2/q;;;;;;;;2*+2;;;;;;;;;/p-4
InChIKeyJBTNCEKHSNYSHO-UHFFFAOYSA-J
MW1499.16 g/mol
LogP-21.49
Rot. Bonds10

About dicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate

dicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate (PubChem CID 139075972) has the molecular formula C44H57Cu2N23O29 and a molecular weight of 1499.16 g/mol. Its IUPAC name is dicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate.

Molecular Properties

Compound Namedicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate
PubChem CID139075972
Molecular FormulaC44H57Cu2N23O29
Molecular Weight1499.16 g/mol
Exact Mass1497.23
IUPAC Namedicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate
SMILESNc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.O.O.O.O.O.O.O=C(O)c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].[H+]
InChIInChI=1S/5C7H5NO4.3C3H6N6.2Cu.9H2O/c5*9-6(10)4-2-1-3-5(8-4)7(11)12;3*4-1-7-2(5)9-3(6)8-1;;;;;;;;;;;/h5*1-3H,(H,9,10)(H,11,12);3*(H6,4,5,6,7,8,9);;;9*1H2/q;;;;;;;;2*+2;;;;;;;;;/p-4
InChIKeyJBTNCEKHSNYSHO-UHFFFAOYSA-J
XLogP-21.49
TPSA1097.53 Ų
H-Bond Donors11
H-Bond Acceptors38
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.16
LogP ≤ 5-21.49
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1038

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Frequently Asked Questions

What is the IUPAC name of dicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate?
The IUPAC name of dicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate (CID 139075972) is dicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate.
What is the SMILES notation for dicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate?
The canonical SMILES for dicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate is Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.O.O.O.O.O.O.O=C(O)c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].[H+].
What is the InChIKey of dicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate?
The InChIKey is JBTNCEKHSNYSHO-UHFFFAOYSA-J. The full InChI is InChI=1S/5C7H5NO4.3C3H6N6.2Cu.9H2O/c5*9-6(10)4-2-1-3-5(8-4)7(11)12;3*4-1-7-2(5)9-3(6)8-1;;;;;;;;;;;/h5*1-3H,(H,9,10)(H,11,12);3*(H6,4,5,6,7,8,9);;;9*1H2/q;;;;;;;;2*+2;;;;;;;;;/p-4.
What are the key properties of dicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate?
dicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate has a molecular weight of 1499.16 g/mol, XLogP of -21.49, 10 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;hydron;tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);nonahydrate is sourced from PubChem (CID 139075972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).