dicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate

C34H44B2Cu2F8N6O2 — CID 139134422

IUPACdicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate
SMILESCN(CCCNCc1ccccc1[O-])Cc1ccccn1.CN(CCCNCc1ccccc1[O-])Cc1ccccn1.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2]
InChIInChI=1S/2C17H23N3O.2BF4.2Cu/c2*1-20(14-16-8-4-5-11-19-16)12-6-10-18-13-15-7-2-3-9-17(15)21;2*2-1(3,4)5;;/h2*2-5,7-9,11,18,21H,6,10,12-14H2,1H3;;;;/q;;2*-1;2*+2/p-2
InChIKeyZUVQNLMEXJPJJF-UHFFFAOYSA-L
MW869.47 g/mol
LogP6.13
Rot. Bonds16

About dicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate

dicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate (PubChem CID 139134422) has the molecular formula C34H44B2Cu2F8N6O2 and a molecular weight of 869.47 g/mol. Its IUPAC name is dicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate.

Molecular Properties

Compound Namedicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate
PubChem CID139134422
Molecular FormulaC34H44B2Cu2F8N6O2
Molecular Weight869.47 g/mol
Exact Mass868.22
IUPAC Namedicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate
SMILESCN(CCCNCc1ccccc1[O-])Cc1ccccn1.CN(CCCNCc1ccccc1[O-])Cc1ccccn1.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2]
InChIInChI=1S/2C17H23N3O.2BF4.2Cu/c2*1-20(14-16-8-4-5-11-19-16)12-6-10-18-13-15-7-2-3-9-17(15)21;2*2-1(3,4)5;;/h2*2-5,7-9,11,18,21H,6,10,12-14H2,1H3;;;;/q;;2*-1;2*+2/p-2
InChIKeyZUVQNLMEXJPJJF-UHFFFAOYSA-L
XLogP6.13
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.47
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate
CID 139170910
dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate
CID 139041447
oxo (N,N'-bis(2-hydroxybenzyl)-N-(methyl)-N'-(pyridylmethyl)-1,3-propanodiamine)-vanadium (IV) hemihydrate
CID 139057303
Di-mu-perchlorato-bis{mu-2-[(2-pyridyl)methylaminomethyl]phenolato)dicopper(II) acetonitrile disolvate
CID 139077077
Bis[mu-2-(2-pyridylmethylaminomethyl)phenolato]-kappa^4^N,N',O:O; kappa^4^O:N,N',O-bis[(thiocyanato-kappaN)copper(II)]
CID 139077263
ZINC;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate
CID 139126773
Chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+)
CID 139126774
Dicopper;bis(2-[[methyl-[3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenolate);ditetrafluoroborate
CID 139134421
2-(4,5-dihydro-1H-imidazol-2-yl)phenolate;methanol;bis(2-pyridin-2-ylpyridine);ruthenium(2+);tetrafluoroborate
CID 139140064
2-(4,5-dihydro-1H-imidazol-2-yl)phenolate;bis(2-pyridin-2-ylpyridine);ruthenium(3+);ditetrafluoroborate
CID 139140067
Bis(2-pyridin-2-ylpyridine);ruthenium(3+);2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenolate;ditetrafluoroborate
CID 139140068
Cobalt(2+);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);methanol
CID 139141631

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate?
The IUPAC name of dicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate (CID 139134422) is dicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate.
What is the SMILES notation for dicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate?
The canonical SMILES for dicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate is CN(CCCNCc1ccccc1[O-])Cc1ccccn1.CN(CCCNCc1ccccc1[O-])Cc1ccccn1.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate?
The InChIKey is ZUVQNLMEXJPJJF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H23N3O.2BF4.2Cu/c2*1-20(14-16-8-4-5-11-19-16)12-6-10-18-13-15-7-2-3-9-17(15)21;2*2-1(3,4)5;;/h2*2-5,7-9,11,18,21H,6,10,12-14H2,1H3;;;;/q;;2*-1;2*+2/p-2.
What are the key properties of dicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate?
dicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate has a molecular weight of 869.47 g/mol, XLogP of 6.13, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate is sourced from PubChem (CID 139134422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).