copper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine)

C54H42Cu3N14O8 — CID 139198746

IUPACcopper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine)
SMILESO=C([O-])c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.[Cu+2].[Cu+].[Cu+].c1ccc(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1
InChIInChI=1S/4C10H9N3.2C7H5NO4.3Cu/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;2*9-6(10)4-1-2-5(7(11)12)8-3-4;;;/h4*1-8H,(H,11,12,13);2*1-3H,(H,9,10)(H,11,12);;;/q;;;;;;2*+1;+2/p-4
InChIKeyLOCCAXOTBZHQET-UHFFFAOYSA-J
MW1205.66 g/mol
LogP4.49
Rot. Bonds12

About copper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine)

copper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine) (PubChem CID 139198746) has the molecular formula C54H42Cu3N14O8 and a molecular weight of 1205.66 g/mol. Its IUPAC name is copper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine).

Molecular Properties

Compound Namecopper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine)
PubChem CID139198746
Molecular FormulaC54H42Cu3N14O8
Molecular Weight1205.66 g/mol
Exact Mass1203.12
IUPAC Namecopper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine)
SMILESO=C([O-])c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.[Cu+2].[Cu+].[Cu+].c1ccc(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1
InChIInChI=1S/4C10H9N3.2C7H5NO4.3Cu/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;2*9-6(10)4-1-2-5(7(11)12)8-3-4;;;/h4*1-8H,(H,11,12,13);2*1-3H,(H,9,10)(H,11,12);;;/q;;;;;;2*+1;+2/p-4
InChIKeyLOCCAXOTBZHQET-UHFFFAOYSA-J
XLogP4.49
TPSA337.54 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.66
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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Frequently Asked Questions

What is the IUPAC name of copper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine)?
The IUPAC name of copper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine) (CID 139198746) is copper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine).
What is the SMILES notation for copper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine)?
The canonical SMILES for copper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine) is O=C([O-])c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.[Cu+2].[Cu+].[Cu+].c1ccc(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1.
What is the InChIKey of copper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine)?
The InChIKey is LOCCAXOTBZHQET-UHFFFAOYSA-J. The full InChI is InChI=1S/4C10H9N3.2C7H5NO4.3Cu/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;2*9-6(10)4-1-2-5(7(11)12)8-3-4;;;/h4*1-8H,(H,11,12,13);2*1-3H,(H,9,10)(H,11,12);;;/q;;;;;;2*+1;+2/p-4.
What are the key properties of copper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine)?
copper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine) has a molecular weight of 1205.66 g/mol, XLogP of 4.49, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(copper(1+));bis(pyridine-2,5-dicarboxylate);tetrakis(N-pyridin-2-ylpyridin-2-amine) is sourced from PubChem (CID 139198746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).