dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate

C44H32Cl2Cu2N6O12 — CID 139203679

IUPACdicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C15H11N3.2C7H6O2.2ClHO4.2Cu/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*8-7(9)6-4-2-1-3-5-6;2*2-1(3,4)5;;/h2*1-11H;2*1-5H,(H,8,9);2*(H,2,3,4,5);;/q;;;;;;2*+2/p-4
InChIKeyPUACEWNIFNMXAU-UHFFFAOYSA-J
MW1034.77 g/mol
LogP-3.01
Rot. Bonds6

About dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate

dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate (PubChem CID 139203679) has the molecular formula C44H32Cl2Cu2N6O12 and a molecular weight of 1034.77 g/mol. Its IUPAC name is dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate.

Molecular Properties

Compound Namedicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate
PubChem CID139203679
Molecular FormulaC44H32Cl2Cu2N6O12
Molecular Weight1034.77 g/mol
Exact Mass1032.00
IUPAC Namedicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C15H11N3.2C7H6O2.2ClHO4.2Cu/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*8-7(9)6-4-2-1-3-5-6;2*2-1(3,4)5;;/h2*1-11H;2*1-5H,(H,8,9);2*(H,2,3,4,5);;/q;;;;;;2*+2/p-4
InChIKeyPUACEWNIFNMXAU-UHFFFAOYSA-J
XLogP-3.01
TPSA342.08 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.77
LogP ≤ 5-3.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Related Compounds

2-(4-Carboxylato-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 168344486
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 58510481
Bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;propane;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 159788127
4-[6-[5-(4-Carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 169055341
Benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 15377128
Ru(II)(bda)(isoq)2
CID 56835789
Ru(II)(bda)(pic)2
CID 56835790
Ru2-bda-N2
CID 138455538
[Ru(III)(bda)(pic)2][PF6]
CID 138455539
Ru(II)(bda)(pic)2NH3
CID 138455540
Bis[copper(I)-di-1,10-phenanthroline)]terephthalate bisperchlorate
CID 139057769
Di-mu-acetato-bis[bis(4-aminobenzoato)(2,2'-bipyridyl)manganese(II)]
CID 139059505

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate?
The IUPAC name of dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate (CID 139203679) is dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate.
What is the SMILES notation for dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate?
The canonical SMILES for dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.
What is the InChIKey of dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate?
The InChIKey is PUACEWNIFNMXAU-UHFFFAOYSA-J. The full InChI is InChI=1S/2C15H11N3.2C7H6O2.2ClHO4.2Cu/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*8-7(9)6-4-2-1-3-5-6;2*2-1(3,4)5;;/h2*1-11H;2*1-5H,(H,8,9);2*(H,2,3,4,5);;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate?
dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate has a molecular weight of 1034.77 g/mol, XLogP of -3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate is sourced from PubChem (CID 139203679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).