dicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate

C30H32Cl2Cu2N6O10 — CID 139077077

IUPACdicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate
SMILESCC#N.CC#N.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-]c1ccccc1CNCc1ccccn1.[O-]c1ccccc1CNCc1ccccn1
InChIInChI=1S/2C13H14N2O.2C2H3N.2ClHO4.2Cu/c2*16-13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-15-12;2*1-2-3;2*2-1(3,4)5;;/h2*1-8,14,16H,9-10H2;2*1H3;2*(H,2,3,4,5);;/q;;;;;;2*+2/p-4
InChIKeyBFMFBFFMOZKXNX-UHFFFAOYSA-J
MW834.62 g/mol
LogP-5.57
Rot. Bonds8

About dicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate

dicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate (PubChem CID 139077077) has the molecular formula C30H32Cl2Cu2N6O10 and a molecular weight of 834.62 g/mol. Its IUPAC name is dicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate.

Molecular Properties

Compound Namedicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate
PubChem CID139077077
Molecular FormulaC30H32Cl2Cu2N6O10
Molecular Weight834.62 g/mol
Exact Mass832.01
IUPAC Namedicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate
SMILESCC#N.CC#N.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-]c1ccccc1CNCc1ccccn1.[O-]c1ccccc1CNCc1ccccn1
InChIInChI=1S/2C13H14N2O.2C2H3N.2ClHO4.2Cu/c2*16-13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-15-12;2*1-2-3;2*2-1(3,4)5;;/h2*1-8,14,16H,9-10H2;2*1H3;2*(H,2,3,4,5);;/q;;;;;;2*+2/p-4
InChIKeyBFMFBFFMOZKXNX-UHFFFAOYSA-J
XLogP-5.57
TPSA328.02 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.62
LogP ≤ 5-5.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Related Compounds

dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate
CID 139041445
dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate
CID 139041446
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
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate);diperchlorate
CID 139057719
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
[N,N'-Bis(2-oxidobenzyl-kappaO)-N,N'-bis(pyridin-2-ylmethyl-kappaN)ethylenediamine-kappa^2^N,N'](nitrato-kappa^2^O,O')terbium(III)
CID 139087184
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
ZINC;acetonitrile;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate
CID 139131609
Dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate
CID 139132383
Dicopper;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluorophenolate;hydroxide;diperchlorate
CID 139132812

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate?
The IUPAC name of dicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate (CID 139077077) is dicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate.
What is the SMILES notation for dicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate?
The canonical SMILES for dicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate is CC#N.CC#N.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-]c1ccccc1CNCc1ccccn1.[O-]c1ccccc1CNCc1ccccn1.
What is the InChIKey of dicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate?
The InChIKey is BFMFBFFMOZKXNX-UHFFFAOYSA-J. The full InChI is InChI=1S/2C13H14N2O.2C2H3N.2ClHO4.2Cu/c2*16-13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-15-12;2*1-2-3;2*2-1(3,4)5;;/h2*1-8,14,16H,9-10H2;2*1H3;2*(H,2,3,4,5);;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate?
dicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate has a molecular weight of 834.62 g/mol, XLogP of -5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(acetonitrile);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate is sourced from PubChem (CID 139077077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).