dicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine)

C52H40Cu2N12O8 — CID 139069068

IUPACdicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine)
SMILESN#Cc1ccc(C(=O)[O-])cc1.N#Cc1ccc(C(=O)[O-])cc1.N#Cc1ccc(C(=O)[O-])cc1.N#Cc1ccc(C(=O)[O-])cc1.Nc1cccnc1.Nc1cccnc1.Nc1cccnc1.Nc1cccnc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C8H5NO2.4C5H6N2.2Cu/c4*9-5-6-1-3-7(4-2-6)8(10)11;4*6-5-2-1-3-7-4-5;;/h4*1-4H,(H,10,11);4*1-4H,6H2;;/q;;;;;;;;2*+2/p-4
InChIKeyIAKADKCVBKXJBI-UHFFFAOYSA-J
MW1088.06 g/mol
LogP2.34
Rot. Bonds4

About dicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine)

dicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine) (PubChem CID 139069068) has the molecular formula C52H40Cu2N12O8 and a molecular weight of 1088.06 g/mol. Its IUPAC name is dicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine).

Molecular Properties

Compound Namedicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine)
PubChem CID139069068
Molecular FormulaC52H40Cu2N12O8
Molecular Weight1088.06 g/mol
Exact Mass1086.17
IUPAC Namedicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine)
SMILESN#Cc1ccc(C(=O)[O-])cc1.N#Cc1ccc(C(=O)[O-])cc1.N#Cc1ccc(C(=O)[O-])cc1.N#Cc1ccc(C(=O)[O-])cc1.Nc1cccnc1.Nc1cccnc1.Nc1cccnc1.Nc1cccnc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C8H5NO2.4C5H6N2.2Cu/c4*9-5-6-1-3-7(4-2-6)8(10)11;4*6-5-2-1-3-7-4-5;;/h4*1-4H,(H,10,11);4*1-4H,6H2;;/q;;;;;;;;2*+2/p-4
InChIKeyIAKADKCVBKXJBI-UHFFFAOYSA-J
XLogP2.34
TPSA411.32 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.06
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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Related Compounds

Benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 15377128
Bis[bis(4-aminopyridine-kappaN^1^)silver(I)] terephthalate decahydrate
CID 139068723
Di-mu-benzoato-bis[benzoatodipyridinemanganese(II)]
CID 139070751
Tetra-mu-benzoato-bis{[trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene]zinc(II)}
CID 139077850
3-Aminobenzoic acid-1,2-bis(4-pyridyl)ethane (1/1)
CID 139078872
N,N'-Bis(pyridin-3-yl)terephthalamide; terephthalic acid
CID 139082317
3-Aminobenzoic acid-4,4'-bipyridine (2/3)
CID 139084334
4-[(E)-2-(Pyridin-2-yl)ethenyl]pyridine-terephthalic acid (2/1)
CID 139084964
Bis(mu-3-nitrobenzoato)-kappa^3^O,O':O;kappa^3^O:O,O'-bis[bis(3-cyanopyridine-kappaN^1^)(3-nitrobenzoato-kappa^2^O,O')cadmium]
CID 139088291
Copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate
CID 139126193
Dicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate
CID 139145455
Bis(4-[2,6-di(pyrazin-2-yl)-4-pyridinyl]benzoate);bis(oxygen(2-));uranium
CID 139177757

Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine)?
The IUPAC name of dicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine) (CID 139069068) is dicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine).
What is the SMILES notation for dicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine)?
The canonical SMILES for dicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine) is N#Cc1ccc(C(=O)[O-])cc1.N#Cc1ccc(C(=O)[O-])cc1.N#Cc1ccc(C(=O)[O-])cc1.N#Cc1ccc(C(=O)[O-])cc1.Nc1cccnc1.Nc1cccnc1.Nc1cccnc1.Nc1cccnc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine)?
The InChIKey is IAKADKCVBKXJBI-UHFFFAOYSA-J. The full InChI is InChI=1S/4C8H5NO2.4C5H6N2.2Cu/c4*9-5-6-1-3-7(4-2-6)8(10)11;4*6-5-2-1-3-7-4-5;;/h4*1-4H,(H,10,11);4*1-4H,6H2;;/q;;;;;;;;2*+2/p-4.
What are the key properties of dicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine)?
dicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine) has a molecular weight of 1088.06 g/mol, XLogP of 2.34, 4 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine) is sourced from PubChem (CID 139069068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).