dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate

C37H39F6N6O5PZn2 — CID 139142105

IUPACdizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate
SMILESCC(=O)[O-].CC(=O)[O-].Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.F[P-](F)(F)(F)(F)F.[Zn+2].[Zn+2]
InChIInChI=1S/C33H34N6O.2C2H4O2.F6P.2Zn/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32;2*1-2(3)4;1-7(2,3,4,5)6;;/h2-19,40H,20-25H2,1H3;2*1H3,(H,3,4);;;/q;;;-1;2*+2/p-3
InChIKeyVYSKEANAQZCUOG-UHFFFAOYSA-K
MW923.50 g/mol
LogP5.94
Rot. Bonds12

About dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate

dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate (PubChem CID 139142105) has the molecular formula C37H39F6N6O5PZn2 and a molecular weight of 923.50 g/mol. Its IUPAC name is dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate.

Molecular Properties

Compound Namedizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate
PubChem CID139142105
Molecular FormulaC37H39F6N6O5PZn2
Molecular Weight923.50 g/mol
Exact Mass920.12
IUPAC Namedizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate
SMILESCC(=O)[O-].CC(=O)[O-].Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.F[P-](F)(F)(F)(F)F.[Zn+2].[Zn+2]
InChIInChI=1S/C33H34N6O.2C2H4O2.F6P.2Zn/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32;2*1-2(3)4;1-7(2,3,4,5)6;;/h2-19,40H,20-25H2,1H3;2*1H3,(H,3,4);;;/q;;;-1;2*+2/p-3
InChIKeyVYSKEANAQZCUOG-UHFFFAOYSA-K
XLogP5.94
TPSA161.36 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.50
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate
CID 139170910
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
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
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
Dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate
CID 139132384
Dicopper;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluorophenolate;hydroxide;diperchlorate
CID 139132812

Frequently Asked Questions

What is the IUPAC name of dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate?
The IUPAC name of dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate (CID 139142105) is dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate.
What is the SMILES notation for dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate?
The canonical SMILES for dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate is CC(=O)[O-].CC(=O)[O-].Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.F[P-](F)(F)(F)(F)F.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate?
The InChIKey is VYSKEANAQZCUOG-UHFFFAOYSA-K. The full InChI is InChI=1S/C33H34N6O.2C2H4O2.F6P.2Zn/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32;2*1-2(3)4;1-7(2,3,4,5)6;;/h2-19,40H,20-25H2,1H3;2*1H3,(H,3,4);;;/q;;;-1;2*+2/p-3.
What are the key properties of dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate?
dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate has a molecular weight of 923.50 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate is sourced from PubChem (CID 139142105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).