tetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate)

C88H48Cu4N8O16 — CID 70701317

IUPACtetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate)
SMILESO=C([O-])c1cccc(-c2ccc3ccc(-c4cccc(C(=O)[O-])c4)nc3n2)c1.O=C([O-])c1cccc(-c2ccc3ccc(-c4cccc(C(=O)[O-])c4)nc3n2)c1.O=C([O-])c1cccc(-c2ccc3ccc(-c4cccc(C(=O)[O-])c4)nc3n2)c1.O=C([O-])c1cccc(-c2ccc3ccc(-c4cccc(C(=O)[O-])c4)nc3n2)c1.[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/4C22H14N2O4.4Cu/c4*25-21(26)16-5-1-3-14(11-16)18-9-7-13-8-10-19(24-20(13)23-18)15-4-2-6-17(12-15)22(27)28;;;;/h4*1-12H,(H,25,26)(H,27,28);;;;/q;;;;4*+2/p-8
InChIKeyJLLLLSDYVWKEDT-UHFFFAOYSA-F
MW1727.58 g/mol
LogP6.75
Rot. Bonds16

About tetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate)

tetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate) (PubChem CID 70701317) has the molecular formula C88H48Cu4N8O16 and a molecular weight of 1727.58 g/mol. Its IUPAC name is tetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate).

Molecular Properties

Compound Nametetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate)
PubChem CID70701317
Molecular FormulaC88H48Cu4N8O16
Molecular Weight1727.58 g/mol
Exact Mass1724.04
IUPAC Nametetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate)
SMILESO=C([O-])c1cccc(-c2ccc3ccc(-c4cccc(C(=O)[O-])c4)nc3n2)c1.O=C([O-])c1cccc(-c2ccc3ccc(-c4cccc(C(=O)[O-])c4)nc3n2)c1.O=C([O-])c1cccc(-c2ccc3ccc(-c4cccc(C(=O)[O-])c4)nc3n2)c1.O=C([O-])c1cccc(-c2ccc3ccc(-c4cccc(C(=O)[O-])c4)nc3n2)c1.[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/4C22H14N2O4.4Cu/c4*25-21(26)16-5-1-3-14(11-16)18-9-7-13-8-10-19(24-20(13)23-18)15-4-2-6-17(12-15)22(27)28;;;;/h4*1-12H,(H,25,26)(H,27,28);;;;/q;;;;4*+2/p-8
InChIKeyJLLLLSDYVWKEDT-UHFFFAOYSA-F
XLogP6.75
TPSA424.16 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001727.58
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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Frequently Asked Questions

What is the IUPAC name of tetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate)?
The IUPAC name of tetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate) (CID 70701317) is tetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate).
What is the SMILES notation for tetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate)?
The canonical SMILES for tetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate) is O=C([O-])c1cccc(-c2ccc3ccc(-c4cccc(C(=O)[O-])c4)nc3n2)c1.O=C([O-])c1cccc(-c2ccc3ccc(-c4cccc(C(=O)[O-])c4)nc3n2)c1.O=C([O-])c1cccc(-c2ccc3ccc(-c4cccc(C(=O)[O-])c4)nc3n2)c1.O=C([O-])c1cccc(-c2ccc3ccc(-c4cccc(C(=O)[O-])c4)nc3n2)c1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of tetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate)?
The InChIKey is JLLLLSDYVWKEDT-UHFFFAOYSA-F. The full InChI is InChI=1S/4C22H14N2O4.4Cu/c4*25-21(26)16-5-1-3-14(11-16)18-9-7-13-8-10-19(24-20(13)23-18)15-4-2-6-17(12-15)22(27)28;;;;/h4*1-12H,(H,25,26)(H,27,28);;;;/q;;;;4*+2/p-8.
What are the key properties of tetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate)?
tetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate) has a molecular weight of 1727.58 g/mol, XLogP of 6.75, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;tetrakis(3-[7-(3-carboxylatophenyl)-1,8-naphthyridin-2-yl]benzoate) is sourced from PubChem (CID 70701317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).