tricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate

C44H44Cl2Cu3N10O16 — CID 139166197

IUPACtricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate
SMILESCc1cc(/C=N/CC/N=C/c2cc(C)cc(CN(Cc3ccccn3)Cc3ccccn3)c2[O-])c([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C44H46N8O2.2ClHO4.3Cu.2NO3/c1-33-21-35(43(53)37(23-33)27-51(29-39-11-3-7-15-47-39)30-40-12-4-8-16-48-40)25-45-19-20-46-26-36-22-34(2)24-38(44(36)54)28-52(31-41-13-5-9-17-49-41)32-42-14-6-10-18-50-42;2*2-1(3,4)5;;;;2*2-1(3)4/h3-18,21-26,53-54H,19-20,27-32H2,1-2H3;2*(H,2,3,4,5);;;;;/q;;;3*+2;2*-1/p-4/b45-25+,46-26+;;;;;;;
InChIKeyBQDSCRWAIQDEEL-RVSAWOIKSA-J
MW1230.43 g/mol
LogP-4.02
Rot. Bonds17

About tricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate

tricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate (PubChem CID 139166197) has the molecular formula C44H44Cl2Cu3N10O16 and a molecular weight of 1230.43 g/mol. Its IUPAC name is tricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate.

Molecular Properties

Compound Nametricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate
PubChem CID139166197
Molecular FormulaC44H44Cl2Cu3N10O16
Molecular Weight1230.43 g/mol
Exact Mass1227.02
IUPAC Nametricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate
SMILESCc1cc(/C=N/CC/N=C/c2cc(C)cc(CN(Cc3ccccn3)Cc3ccccn3)c2[O-])c([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C44H46N8O2.2ClHO4.3Cu.2NO3/c1-33-21-35(43(53)37(23-33)27-51(29-39-11-3-7-15-47-39)30-40-12-4-8-16-48-40)25-45-19-20-46-26-36-22-34(2)24-38(44(36)54)28-52(31-41-13-5-9-17-49-41)32-42-14-6-10-18-50-42;2*2-1(3,4)5;;;;2*2-1(3)4/h3-18,21-26,53-54H,19-20,27-32H2,1-2H3;2*(H,2,3,4,5);;;;;/q;;;3*+2;2*-1/p-4/b45-25+,46-26+;;;;;;;
InChIKeyBQDSCRWAIQDEEL-RVSAWOIKSA-J
XLogP-4.02
TPSA445.76 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.43
LogP ≤ 5-4.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate with MolForge

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Related Compounds

Dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;trifluoromethanesulfonate;diacetate
CID 168335209
Tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexane;octakis(propan-2-olate);tetrakis(titanium(4+))
CID 139039283
tetrakis((NE,2Z)-N-[(2-hydroxyphenyl)methylidene]-6-pyridin-2-ylpyridine-2-carbohydrazonate);tetrakis(manganese(2+));bis(propan-1-ol);tetraperchlorate;dihydrate
CID 139045128
bis(acetonitrile);bis(manganese(2+));bis(manganese(3+));methanol;tetrakis((NE,2Z)-N-[(2-oxidophenyl)methylidene]-6-pyridin-2-ylpyridine-2-carbohydrazonate);diperchlorate
CID 139045140
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate);diperchlorate
CID 139057719
(mu-Acetato-kappa^2^O:O')[mu-2,6-bis({bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}methyl)-4-methylphenolato-kappa^2^O:O](methanol-kappaO)dizinc bis(perchlorate)
CID 139086488
[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
Dicopper;bis(2-[6-[[benzyl-[(6-phenyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]phenolate);diperchlorate
CID 139117844
Benzene;tetrakis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);tetrakis(1-oxidopyridin-1-ium);tetrakis(oxygen(2-));uranium
CID 139123341
Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate
CID 139125139
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

Frequently Asked Questions

What is the IUPAC name of tricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate?
The IUPAC name of tricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate (CID 139166197) is tricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate.
What is the SMILES notation for tricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate?
The canonical SMILES for tricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate is Cc1cc(/C=N/CC/N=C/c2cc(C)cc(CN(Cc3ccccn3)Cc3ccccn3)c2[O-])c([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of tricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate?
The InChIKey is BQDSCRWAIQDEEL-RVSAWOIKSA-J. The full InChI is InChI=1S/C44H46N8O2.2ClHO4.3Cu.2NO3/c1-33-21-35(43(53)37(23-33)27-51(29-39-11-3-7-15-47-39)30-40-12-4-8-16-48-40)25-45-19-20-46-26-36-22-34(2)24-38(44(36)54)28-52(31-41-13-5-9-17-49-41)32-42-14-6-10-18-50-42;2*2-1(3,4)5;;;;2*2-1(3)4/h3-18,21-26,53-54H,19-20,27-32H2,1-2H3;2*(H,2,3,4,5);;;;;/q;;;3*+2;2*-1/p-4/b45-25+,46-26+;;;;;;;.
What are the key properties of tricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate?
tricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate has a molecular weight of 1230.43 g/mol, XLogP of -4.02, 17 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methylideneamino]ethyliminomethyl]-4-methylphenolate;dinitrate;diperchlorate is sourced from PubChem (CID 139166197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).