tetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate)

C52H40Cl4Cu4N4O12 — CID 139061183

IUPACtetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate)
SMILESO=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1
InChIInChI=1S/4C7H5ClO2.4C6H6NO.4Cu/c4*8-6-3-1-5(2-4-6)7(9)10;4*8-5-6-3-1-2-4-7-6;;;;/h4*1-4H,(H,9,10);4*1-4H,5H2;;;;/q;;;;4*-1;4*+2/p-4
InChIKeyXGGDZNUXGYCPLS-UHFFFAOYSA-J
MW1308.90 g/mol
LogP2.57
Rot. Bonds8

About tetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate)

tetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate) (PubChem CID 139061183) has the molecular formula C52H40Cl4Cu4N4O12 and a molecular weight of 1308.90 g/mol. Its IUPAC name is tetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate).

Molecular Properties

Compound Nametetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate)
PubChem CID139061183
Molecular FormulaC52H40Cl4Cu4N4O12
Molecular Weight1308.90 g/mol
Exact Mass1303.86
IUPAC Nametetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate)
SMILESO=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1
InChIInChI=1S/4C7H5ClO2.4C6H6NO.4Cu/c4*8-6-3-1-5(2-4-6)7(9)10;4*8-5-6-3-1-2-4-7-6;;;;/h4*1-4H,(H,9,10);4*1-4H,5H2;;;;/q;;;;4*-1;4*+2/p-4
InChIKeyXGGDZNUXGYCPLS-UHFFFAOYSA-J
XLogP2.57
TPSA304.32 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001308.90
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of tetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate)?
The IUPAC name of tetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate) (CID 139061183) is tetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate).
What is the SMILES notation for tetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate)?
The canonical SMILES for tetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate) is O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.
What is the InChIKey of tetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate)?
The InChIKey is XGGDZNUXGYCPLS-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H5ClO2.4C6H6NO.4Cu/c4*8-6-3-1-5(2-4-6)7(9)10;4*8-5-6-3-1-2-4-7-6;;;;/h4*1-4H,(H,9,10);4*1-4H,5H2;;;;/q;;;;4*-1;4*+2/p-4.
What are the key properties of tetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate)?
tetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate) has a molecular weight of 1308.90 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;tetrakis(4-chlorobenzoate);tetrakis(pyridin-2-ylmethanolate) is sourced from PubChem (CID 139061183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).