dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate

C40H40Cu2F12N6O2P2 — CID 139138847

IUPACdicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate
SMILESCc1ccc([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2].[Cu+2]
InChIInChI=1S/2C20H21N3O.2Cu.2F6P/c2*1-16-8-9-20(24)17(12-16)13-23(14-18-6-2-4-10-21-18)15-19-7-3-5-11-22-19;;;2*1-7(2,3,4,5)6/h2*2-12,24H,13-15H2,1H3;;;;/q;;2*+2;2*-1/p-2
InChIKeyVUCUUCCAVMUYFH-UHFFFAOYSA-L
MW1053.82 g/mol
LogP12.88
Rot. Bonds12

About dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate

dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate (PubChem CID 139138847) has the molecular formula C40H40Cu2F12N6O2P2 and a molecular weight of 1053.82 g/mol. Its IUPAC name is dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate.

Molecular Properties

Compound Namedicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate
PubChem CID139138847
Molecular FormulaC40H40Cu2F12N6O2P2
Molecular Weight1053.82 g/mol
Exact Mass1052.11
IUPAC Namedicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate
SMILESCc1ccc([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2].[Cu+2]
InChIInChI=1S/2C20H21N3O.2Cu.2F6P/c2*1-16-8-9-20(24)17(12-16)13-23(14-18-6-2-4-10-21-18)15-19-7-3-5-11-22-19;;;2*1-7(2,3,4,5)6/h2*2-12,24H,13-15H2,1H3;;;;/q;;2*+2;2*-1/p-2
InChIKeyVUCUUCCAVMUYFH-UHFFFAOYSA-L
XLogP12.88
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.82
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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
(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 dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate?
The IUPAC name of dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate (CID 139138847) is dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate.
What is the SMILES notation for dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate?
The canonical SMILES for dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate is Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate?
The InChIKey is VUCUUCCAVMUYFH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H21N3O.2Cu.2F6P/c2*1-16-8-9-20(24)17(12-16)13-23(14-18-6-2-4-10-21-18)15-19-7-3-5-11-22-19;;;2*1-7(2,3,4,5)6/h2*2-12,24H,13-15H2,1H3;;;;/q;;2*+2;2*-1/p-2.
What are the key properties of dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate?
dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate has a molecular weight of 1053.82 g/mol, XLogP of 12.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate is sourced from PubChem (CID 139138847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).