dicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate

C48H40Cl2Cu2N8O14 — CID 139067420

IUPACdicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate
SMILESO.O.O=C([O-])c1ccc(C(=O)[O-])cc1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.C8H6O4.2ClHO4.2Cu.2H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;9-7(10)5-1-2-6(4-3-5)8(11)12;2*2-1(3,4)5;;;;/h4*1-8H;1-4H,(H,9,10)(H,11,12);2*(H,2,3,4,5);;;2*1H2/q;;;;;;;2*+2;;/p-4
InChIKeyPEZNLPFLNXOAAX-UHFFFAOYSA-J
MW1150.89 g/mol
LogP-4.18
Rot. Bonds6

About dicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate

dicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate (PubChem CID 139067420) has the molecular formula C48H40Cl2Cu2N8O14 and a molecular weight of 1150.89 g/mol. Its IUPAC name is dicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate.

Molecular Properties

Compound Namedicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate
PubChem CID139067420
Molecular FormulaC48H40Cl2Cu2N8O14
Molecular Weight1150.89 g/mol
Exact Mass1148.06
IUPAC Namedicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate
SMILESO.O.O=C([O-])c1ccc(C(=O)[O-])cc1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.C8H6O4.2ClHO4.2Cu.2H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;9-7(10)5-1-2-6(4-3-5)8(11)12;2*2-1(3,4)5;;;;/h4*1-8H;1-4H,(H,9,10)(H,11,12);2*(H,2,3,4,5);;;2*1H2/q;;;;;;;2*+2;;/p-4
InChIKeyPEZNLPFLNXOAAX-UHFFFAOYSA-J
XLogP-4.18
TPSA430.86 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.89
LogP ≤ 5-4.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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Related Compounds

Tetraoxidanium;bis(4-[2-(4-carboxylatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine)
CID 168354232
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
1,1,1,5,5,5-Hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;pentakis(2-phenylpyridine)
CID 158702233
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
1,1,1,5,5,5-Hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;pentakis(2-phenylpyridine)
CID 160005515
4-[6-[5-(4-Carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;tetrachlorohafnium;chloride
CID 160136264
1,1,1,5,5,5-Hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-phenylpyridine)
CID 160638820
4-[6-[5-(4-Carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride
CID 160717367
Benzene;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine)
CID 161134390
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
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate
CID 169055346

Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate?
The IUPAC name of dicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate (CID 139067420) is dicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate.
What is the SMILES notation for dicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate?
The canonical SMILES for dicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate is O.O.O=C([O-])c1ccc(C(=O)[O-])cc1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of dicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate?
The InChIKey is PEZNLPFLNXOAAX-UHFFFAOYSA-J. The full InChI is InChI=1S/4C10H8N2.C8H6O4.2ClHO4.2Cu.2H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;9-7(10)5-1-2-6(4-3-5)8(11)12;2*2-1(3,4)5;;;;/h4*1-8H;1-4H,(H,9,10)(H,11,12);2*(H,2,3,4,5);;;2*1H2/q;;;;;;;2*+2;;/p-4.
What are the key properties of dicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate?
dicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate has a molecular weight of 1150.89 g/mol, XLogP of -4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(2-pyridin-2-ylpyridine);terephthalate;diperchlorate;dihydrate is sourced from PubChem (CID 139067420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).