dicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate)

C64H84Cu2N4O4 — CID 139173115

IUPACdicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate)
SMILESCC(C)(C)c1cc(/C=N/C(c2ccccc2)c2ccccc2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/C(c2ccccc2)c2ccccc2)c([O-])c(C(C)(C)C)c1.CN(C)CC[O-].CN(C)CC[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C28H33NO.2C4H10NO.2Cu/c2*1-27(2,3)23-17-22(26(30)24(18-23)28(4,5)6)19-29-25(20-13-9-7-10-14-20)21-15-11-8-12-16-21;2*1-5(2)3-4-6;;/h2*7-19,25,30H,1-6H3;2*3-4H2,1-2H3;;/q;;2*-1;2*+2/p-2/b2*29-19+;;;;
InChIKeyLOYWUKWPCWRHTR-FREQPUCCSA-L
MW1100.49 g/mol
LogP10.94
Rot. Bonds12

About dicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate)

dicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate) (PubChem CID 139173115) has the molecular formula C64H84Cu2N4O4 and a molecular weight of 1100.49 g/mol. Its IUPAC name is dicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate).

Molecular Properties

Compound Namedicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate)
PubChem CID139173115
Molecular FormulaC64H84Cu2N4O4
Molecular Weight1100.49 g/mol
Exact Mass1098.51
IUPAC Namedicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate)
SMILESCC(C)(C)c1cc(/C=N/C(c2ccccc2)c2ccccc2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/C(c2ccccc2)c2ccccc2)c([O-])c(C(C)(C)C)c1.CN(C)CC[O-].CN(C)CC[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C28H33NO.2C4H10NO.2Cu/c2*1-27(2,3)23-17-22(26(30)24(18-23)28(4,5)6)19-29-25(20-13-9-7-10-14-20)21-15-11-8-12-16-21;2*1-5(2)3-4-6;;/h2*7-19,25,30H,1-6H3;2*3-4H2,1-2H3;;/q;;2*-1;2*+2/p-2/b2*29-19+;;;;
InChIKeyLOYWUKWPCWRHTR-FREQPUCCSA-L
XLogP10.94
TPSA123.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.49
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520
calcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride
CID 139038564
cobalt(2+);2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 25209236
aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium
CID 101079258
dizinc;bis(bis(trimethylsilyl)azanide);bis(2,4-ditert-butyl-6-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]iminomethyl]phenolate)
CID 139131793
2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)
CID 139057710
bis(2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-2-oxidopropyl]iminomethyl]phenolate);heptakis(N,N-dimethylformamide);octakis(oxygen(2-));uranium;dihydroxide
CID 139150847
tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate)
CID 139166398
2,4-ditert-butyl-6-[(2-hydroxy-1,2-diphenylethyl)iminomethyl]phenol
CID 135588587
bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);toluene;bis(ytterbium(2+))
CID 139149286
2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide
CID 139151248
bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate
CID 46201392

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate)?
The IUPAC name of dicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate) (CID 139173115) is dicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate).
What is the SMILES notation for dicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate)?
The canonical SMILES for dicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate) is CC(C)(C)c1cc(/C=N/C(c2ccccc2)c2ccccc2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/C(c2ccccc2)c2ccccc2)c([O-])c(C(C)(C)C)c1.CN(C)CC[O-].CN(C)CC[O-].[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate)?
The InChIKey is LOYWUKWPCWRHTR-FREQPUCCSA-L. The full InChI is InChI=1S/2C28H33NO.2C4H10NO.2Cu/c2*1-27(2,3)23-17-22(26(30)24(18-23)28(4,5)6)19-29-25(20-13-9-7-10-14-20)21-15-11-8-12-16-21;2*1-5(2)3-4-6;;/h2*7-19,25,30H,1-6H3;2*3-4H2,1-2H3;;/q;;2*-1;2*+2/p-2/b2*29-19+;;;;.
What are the key properties of dicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate)?
dicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate) has a molecular weight of 1100.49 g/mol, XLogP of 10.94, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate) is sourced from PubChem (CID 139173115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).