dicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate

C58H44Cu2N6O8 — CID 139145455

IUPACdicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.4C7H6O2.2Cu/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*8-7(9)6-4-2-1-3-5-6;;/h3*1-8H;4*1-5H,(H,8,9);;/q;;;;;;;2*+2/p-4
InChIKeyZNFNKDLGBOQJOK-UHFFFAOYSA-J
MW1080.12 g/mol
LogP6.63
Rot. Bonds7

About dicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate

dicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate (PubChem CID 139145455) has the molecular formula C58H44Cu2N6O8 and a molecular weight of 1080.12 g/mol. Its IUPAC name is dicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate.

Molecular Properties

Compound Namedicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate
PubChem CID139145455
Molecular FormulaC58H44Cu2N6O8
Molecular Weight1080.12 g/mol
Exact Mass1078.18
IUPAC Namedicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.4C7H6O2.2Cu/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*8-7(9)6-4-2-1-3-5-6;;/h3*1-8H;4*1-5H,(H,8,9);;/q;;;;;;;2*+2/p-4
InChIKeyZNFNKDLGBOQJOK-UHFFFAOYSA-J
XLogP6.63
TPSA237.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.12
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of dicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate?
The IUPAC name of dicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate (CID 139145455) is dicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate.
What is the SMILES notation for dicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate?
The canonical SMILES for dicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of dicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate?
The InChIKey is ZNFNKDLGBOQJOK-UHFFFAOYSA-J. The full InChI is InChI=1S/3C10H8N2.4C7H6O2.2Cu/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*8-7(9)6-4-2-1-3-5-6;;/h3*1-8H;4*1-5H,(H,8,9);;/q;;;;;;;2*+2/p-4.
What are the key properties of dicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate?
dicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate has a molecular weight of 1080.12 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate is sourced from PubChem (CID 139145455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).