dicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate

C56H62Cl4Cu2N10O18 — CID 139138106

IUPACdicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate
SMILESCC(C)=O.CC(C)=O.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CNc2cccc(CN(Cc3ccccn3)Cc3ccccn3)n2)cc1.c1ccc(CNc2cccc(CN(Cc3ccccn3)Cc3ccccn3)n2)cc1
InChIInChI=1S/2C25H25N5.2C3H6O.4ClHO4.2Cu/c2*1-2-9-21(10-3-1)17-28-25-14-8-13-24(29-25)20-30(18-22-11-4-6-15-26-22)19-23-12-5-7-16-27-23;2*1-3(2)4;4*2-1(3,4)5;;/h2*1-16H,17-20H2,(H,28,29);2*1-2H3;4*(H,2,3,4,5);;/q;;;;;;;;2*+2/p-4
InChIKeyLVBJGMIWDCXWPS-UHFFFAOYSA-J
MW1432.07 g/mol
LogP-8.47
Rot. Bonds18

About dicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate

dicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate (PubChem CID 139138106) has the molecular formula C56H62Cl4Cu2N10O18 and a molecular weight of 1432.07 g/mol. Its IUPAC name is dicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate.

Molecular Properties

Compound Namedicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate
PubChem CID139138106
Molecular FormulaC56H62Cl4Cu2N10O18
Molecular Weight1432.07 g/mol
Exact Mass1428.16
IUPAC Namedicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate
SMILESCC(C)=O.CC(C)=O.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CNc2cccc(CN(Cc3ccccn3)Cc3ccccn3)n2)cc1.c1ccc(CNc2cccc(CN(Cc3ccccn3)Cc3ccccn3)n2)cc1
InChIInChI=1S/2C25H25N5.2C3H6O.4ClHO4.2Cu/c2*1-2-9-21(10-3-1)17-28-25-14-8-13-24(29-25)20-30(18-22-11-4-6-15-26-22)19-23-12-5-7-16-27-23;2*1-3(2)4;4*2-1(3,4)5;;/h2*1-16H,17-20H2,(H,28,29);2*1-2H3;4*(H,2,3,4,5);;/q;;;;;;;;2*+2/p-4
InChIKeyLVBJGMIWDCXWPS-UHFFFAOYSA-J
XLogP-8.47
TPSA510.98 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001432.07
LogP ≤ 5-8.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate?
The IUPAC name of dicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate (CID 139138106) is dicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate.
What is the SMILES notation for dicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate?
The canonical SMILES for dicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate is CC(C)=O.CC(C)=O.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CNc2cccc(CN(Cc3ccccn3)Cc3ccccn3)n2)cc1.c1ccc(CNc2cccc(CN(Cc3ccccn3)Cc3ccccn3)n2)cc1.
What is the InChIKey of dicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate?
The InChIKey is LVBJGMIWDCXWPS-UHFFFAOYSA-J. The full InChI is InChI=1S/2C25H25N5.2C3H6O.4ClHO4.2Cu/c2*1-2-9-21(10-3-1)17-28-25-14-8-13-24(29-25)20-30(18-22-11-4-6-15-26-22)19-23-12-5-7-16-27-23;2*1-3(2)4;4*2-1(3,4)5;;/h2*1-16H,17-20H2,(H,28,29);2*1-2H3;4*(H,2,3,4,5);;/q;;;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate?
dicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate has a molecular weight of 1432.07 g/mol, XLogP of -8.47, 18 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);bis(propan-2-one);tetraperchlorate is sourced from PubChem (CID 139138106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).