hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate

C92H128Cl4Cu6N12O30 — CID 139199469

IUPAChexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate
SMILESCCOCC.CCOCC.CCOCC.CCOCC.CN(C)C=O.CN(C)C=O.Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2cccc(CN(Cc3ccccn3)Cc3cc(C)ccc3[O-])n2)c1.Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2cccc(CN(Cc3ccccn3)Cc3cc(C)ccc3[O-])n2)c1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[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-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/2C35H37N5O2.4C4H10O.2C3H7NO.4ClHO4.6Cu.4H2O/c2*1-26-12-14-34(41)28(18-26)20-39(22-30-8-3-5-16-36-30)24-32-10-7-11-33(38-32)25-40(23-31-9-4-6-17-37-31)21-29-19-27(2)13-15-35(29)42;4*1-3-5-4-2;2*1-4(2)3-5;4*2-1(3,4)5;;;;;;;;;;/h2*3-19,41-42H,20-25H2,1-2H3;4*3-4H2,1-2H3;2*3H,1-2H3;4*(H,2,3,4,5);;;;;;;4*1H2/q;;;;;;;;;;;;6*+2;;;;/p-12
InChIKeyKNSKIXLAHIEFHA-UHFFFAOYSA-B
MW2405.18 g/mol
LogP-6.09
Rot. Bonds34

About hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate

hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate (PubChem CID 139199469) has the molecular formula C92H128Cl4Cu6N12O30 and a molecular weight of 2405.18 g/mol. Its IUPAC name is hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate.

Molecular Properties

Compound Namehexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate
PubChem CID139199469
Molecular FormulaC92H128Cl4Cu6N12O30
Molecular Weight2405.18 g/mol
Exact Mass2398.34
IUPAC Namehexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate
SMILESCCOCC.CCOCC.CCOCC.CCOCC.CN(C)C=O.CN(C)C=O.Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2cccc(CN(Cc3ccccn3)Cc3cc(C)ccc3[O-])n2)c1.Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2cccc(CN(Cc3ccccn3)Cc3cc(C)ccc3[O-])n2)c1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[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-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/2C35H37N5O2.4C4H10O.2C3H7NO.4ClHO4.6Cu.4H2O/c2*1-26-12-14-34(41)28(18-26)20-39(22-30-8-3-5-16-36-30)24-32-10-7-11-33(38-32)25-40(23-31-9-4-6-17-37-31)21-29-19-27(2)13-15-35(29)42;4*1-3-5-4-2;2*1-4(2)3-5;4*2-1(3,4)5;;;;;;;;;;/h2*3-19,41-42H,20-25H2,1-2H3;4*3-4H2,1-2H3;2*3H,1-2H3;4*(H,2,3,4,5);;;;;;;4*1H2/q;;;;;;;;;;;;6*+2;;;;/p-12
InChIKeyKNSKIXLAHIEFHA-UHFFFAOYSA-B
XLogP-6.09
TPSA749.04 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds34
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002405.18
LogP ≤ 5-6.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate with MolForge

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Related Compounds

zinc;N,N-dimethylformamide;2-methylsulfanyl-N-(2-methylsulfanylethyl)-N-(pyridin-2-ylmethyl)ethanamine;diperchlorate
CID 139133220
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate
CID 101461061
N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate
CID 139057937
tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate
CID 139120118
2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139162848
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369
2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
CID 122555202
1-[6-(chloromethyl)-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine
CID 135207665
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139161573
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
CID 169201495

Frequently Asked Questions

What is the IUPAC name of hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate?
The IUPAC name of hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate (CID 139199469) is hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate.
What is the SMILES notation for hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate?
The canonical SMILES for hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate is CCOCC.CCOCC.CCOCC.CCOCC.CN(C)C=O.CN(C)C=O.Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2cccc(CN(Cc3ccccn3)Cc3cc(C)ccc3[O-])n2)c1.Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2cccc(CN(Cc3ccccn3)Cc3cc(C)ccc3[O-])n2)c1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[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-].[OH-].[OH-].[OH-].[OH-].
What is the InChIKey of hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate?
The InChIKey is KNSKIXLAHIEFHA-UHFFFAOYSA-B. The full InChI is InChI=1S/2C35H37N5O2.4C4H10O.2C3H7NO.4ClHO4.6Cu.4H2O/c2*1-26-12-14-34(41)28(18-26)20-39(22-30-8-3-5-16-36-30)24-32-10-7-11-33(38-32)25-40(23-31-9-4-6-17-37-31)21-29-19-27(2)13-15-35(29)42;4*1-3-5-4-2;2*1-4(2)3-5;4*2-1(3,4)5;;;;;;;;;;/h2*3-19,41-42H,20-25H2,1-2H3;4*3-4H2,1-2H3;2*3H,1-2H3;4*(H,2,3,4,5);;;;;;;4*1H2/q;;;;;;;;;;;;6*+2;;;;/p-12.
What are the key properties of hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate?
hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate has a molecular weight of 2405.18 g/mol, XLogP of -6.09, 34 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate is sourced from PubChem (CID 139199469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).