dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate

C33H34Cl2Cu2F2N6O11 — CID 139132383

IUPACdicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate
SMILESCc1cc(CN(Cc2ccccn2)Cc2cccc(F)n2)c([O-])c(CN(Cc2ccccn2)Cc2cccc(F)n2)c1.O.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-]
InChIInChI=1S/C33H32F2N6O.2ClHO4.2Cu.2H2O/c1-24-16-25(18-40(20-27-8-2-4-14-36-27)22-29-10-6-12-31(34)38-29)33(42)26(17-24)19-41(21-28-9-3-5-15-37-28)23-30-11-7-13-32(35)39-30;2*2-1(3,4)5;;;;/h2-17,42H,18-23H2,1H3;2*(H,2,3,4,5);;;2*1H2/q;;;2*+2;;/p-4
InChIKeyHNUJETJYVHICCP-UHFFFAOYSA-J
MW926.66 g/mol
LogP-5.19
Rot. Bonds12

About dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate

dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate (PubChem CID 139132383) has the molecular formula C33H34Cl2Cu2F2N6O11 and a molecular weight of 926.66 g/mol. Its IUPAC name is dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate.

Molecular Properties

Compound Namedicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate
PubChem CID139132383
Molecular FormulaC33H34Cl2Cu2F2N6O11
Molecular Weight926.66 g/mol
Exact Mass924.02
IUPAC Namedicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate
SMILESCc1cc(CN(Cc2ccccn2)Cc2cccc(F)n2)c([O-])c(CN(Cc2ccccn2)Cc2cccc(F)n2)c1.O.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-]
InChIInChI=1S/C33H32F2N6O.2ClHO4.2Cu.2H2O/c1-24-16-25(18-40(20-27-8-2-4-14-36-27)22-29-10-6-12-31(34)38-29)33(42)26(17-24)19-41(21-28-9-3-5-15-37-28)23-30-11-7-13-32(35)39-30;2*2-1(3,4)5;;;;/h2-17,42H,18-23H2,1H3;2*(H,2,3,4,5);;;2*1H2/q;;;2*+2;;/p-4
InChIKeyHNUJETJYVHICCP-UHFFFAOYSA-J
XLogP-5.19
TPSA327.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.66
LogP ≤ 5-5.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;trifluoromethanesulfonate;diacetate
CID 168335209
2,6-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;bis(iron(3+));oxolane;propanoate;trifluoromethanesulfonate
CID 168335210
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
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate);diperchlorate
CID 139057719
Tetrakis[6-methyl-2-({[(pyridin-2-yl)methyl]imino}methyl)phenolato-1:2kappa^8^N,N',O:O;3:2kappa^8^N,N',O:O]trizinc(II) hexafluoridophosphate methanol monosolvate
CID 139062125
Di-mu-perchlorato-bis{mu-2-[(2-pyridyl)methylaminomethyl]phenolato)dicopper(II) acetonitrile disolvate
CID 139077077
(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
[Ti2{(2-NC5H4)CH2N{CH2(2-O-4,6-C6H2(t-Bu)2)}2}2(mu-O)2] . 3(CH2Cl2)
CID 139096122
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

Frequently Asked Questions

What is the IUPAC name of dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate?
The IUPAC name of dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate (CID 139132383) is dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate.
What is the SMILES notation for dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate?
The canonical SMILES for dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate is Cc1cc(CN(Cc2ccccn2)Cc2cccc(F)n2)c([O-])c(CN(Cc2ccccn2)Cc2cccc(F)n2)c1.O.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].
What is the InChIKey of dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate?
The InChIKey is HNUJETJYVHICCP-UHFFFAOYSA-J. The full InChI is InChI=1S/C33H32F2N6O.2ClHO4.2Cu.2H2O/c1-24-16-25(18-40(20-27-8-2-4-14-36-27)22-29-10-6-12-31(34)38-29)33(42)26(17-24)19-41(21-28-9-3-5-15-37-28)23-30-11-7-13-32(35)39-30;2*2-1(3,4)5;;;;/h2-17,42H,18-23H2,1H3;2*(H,2,3,4,5);;;2*1H2/q;;;2*+2;;/p-4.
What are the key properties of dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate?
dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate has a molecular weight of 926.66 g/mol, XLogP of -5.19, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate is sourced from PubChem (CID 139132383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).