dicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate)

C58H72Cu2N4O4 — CID 139127486

IUPACdicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate)
SMILESCC(C)(C)c1cc(CN(CCc2ccccn2)Cc2ccccc2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN(CCc2ccccn2)Cc2ccccc2[O-])c([O-])c(C(C)(C)C)c1.[Cu+2].[Cu+2]
InChIInChI=1S/2C29H38N2O2.2Cu/c2*1-28(2,3)23-17-22(27(33)25(18-23)29(4,5)6)20-31(16-14-24-12-9-10-15-30-24)19-21-11-7-8-13-26(21)32;;/h2*7-13,15,17-18,32-33H,14,16,19-20H2,1-6H3;;/q;;2*+2/p-4
InChIKeyOLVXGVZNNRMWEQ-UHFFFAOYSA-J
MW1016.33 g/mol
LogP10.13
Rot. Bonds14

About dicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate)

dicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate) (PubChem CID 139127486) has the molecular formula C58H72Cu2N4O4 and a molecular weight of 1016.33 g/mol. Its IUPAC name is dicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate).

Molecular Properties

Compound Namedicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate)
PubChem CID139127486
Molecular FormulaC58H72Cu2N4O4
Molecular Weight1016.33 g/mol
Exact Mass1014.41
IUPAC Namedicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate)
SMILESCC(C)(C)c1cc(CN(CCc2ccccn2)Cc2ccccc2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN(CCc2ccccn2)Cc2ccccc2[O-])c([O-])c(C(C)(C)C)c1.[Cu+2].[Cu+2]
InChIInChI=1S/2C29H38N2O2.2Cu/c2*1-28(2,3)23-17-22(27(33)25(18-23)29(4,5)6)20-31(16-14-24-12-9-10-15-30-24)19-21-11-7-8-13-26(21)32;;/h2*7-13,15,17-18,32-33H,14,16,19-20H2,1-6H3;;/q;;2*+2/p-4
InChIKeyOLVXGVZNNRMWEQ-UHFFFAOYSA-J
XLogP10.13
TPSA124.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.33
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-Ditert-butyl-6-pyridin-2-ylphenol
CID 139118275
Bis{mu-2-[(2-oxidobenzylidene)aminomethyl]phenolato-kappa^3^O,N,O'}bis[(pyridine-kappaN)zinc(II)]
CID 139074202
[Ti{(2-C5H4N)CH2N{2-O-3,5-C6H3(t-Bu)2}2}(NMe2)2]
CID 139096121
Bis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+)
CID 139105102
Tetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate
CID 139119194
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;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate
CID 139134173
Dizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate
CID 139134174
Copper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate
CID 139134175
Tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine)
CID 139135847
2-[[Bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine
CID 139142385
2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine
CID 139142386

Frequently Asked Questions

What is the IUPAC name of dicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate)?
The IUPAC name of dicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate) (CID 139127486) is dicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate).
What is the SMILES notation for dicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate)?
The canonical SMILES for dicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate) is CC(C)(C)c1cc(CN(CCc2ccccn2)Cc2ccccc2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN(CCc2ccccn2)Cc2ccccc2[O-])c([O-])c(C(C)(C)C)c1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate)?
The InChIKey is OLVXGVZNNRMWEQ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C29H38N2O2.2Cu/c2*1-28(2,3)23-17-22(27(33)25(18-23)29(4,5)6)20-31(16-14-24-12-9-10-15-30-24)19-21-11-7-8-13-26(21)32;;/h2*7-13,15,17-18,32-33H,14,16,19-20H2,1-6H3;;/q;;2*+2/p-4.
What are the key properties of dicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate)?
dicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate) has a molecular weight of 1016.33 g/mol, XLogP of 10.13, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate) is sourced from PubChem (CID 139127486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).