copper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate

C42H48CuN4O2 — CID 139165734

IUPACcopper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate
SMILESCC(C)(C)c1cc(/C=N/c2cc3nc4ccccc4nc3cc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Cu+2]
InChIInChI=1S/C42H50N4O2.Cu/c1-39(2,3)27-17-25(37(47)29(19-27)41(7,8)9)23-43-33-21-35-36(46-32-16-14-13-15-31(32)45-35)22-34(33)44-24-26-18-28(40(4,5)6)20-30(38(26)48)42(10,11)12;/h13-24,47-48H,1-12H3;/q;+2/p-2/b43-23+,44-24+;
InChIKeyPUEITHTVWKVGAL-KUXLVFARSA-L
MW704.42 g/mol
LogP9.62
Rot. Bonds4

About copper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate

copper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate (PubChem CID 139165734) has the molecular formula C42H48CuN4O2 and a molecular weight of 704.42 g/mol. Its IUPAC name is copper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate.

Molecular Properties

Compound Namecopper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate
PubChem CID139165734
Molecular FormulaC42H48CuN4O2
Molecular Weight704.42 g/mol
Exact Mass703.31
IUPAC Namecopper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate
SMILESCC(C)(C)c1cc(/C=N/c2cc3nc4ccccc4nc3cc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Cu+2]
InChIInChI=1S/C42H50N4O2.Cu/c1-39(2,3)27-17-25(37(47)29(19-27)41(7,8)9)23-43-33-21-35-36(46-32-16-14-13-15-31(32)45-35)22-34(33)44-24-26-18-28(40(4,5)6)20-30(38(26)48)42(10,11)12;/h13-24,47-48H,1-12H3;/q;+2/p-2/b43-23+,44-24+;
InChIKeyPUEITHTVWKVGAL-KUXLVFARSA-L
XLogP9.62
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.42
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,4-Ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol
CID 136648548
ZINC;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline
CID 139038761
(salen)Zn(py)
CID 139128919
Bis(1-[(2-methylquinolin-8-yl)iminomethyl]naphthalen-2-olate);bis(oxygen(2-));uranium
CID 139139744
Copper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate
CID 139161216
Cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)
CID 139163130
ZINC;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane
CID 139163554
ZINC;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane
CID 139163555
2,4-Ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium
CID 139165120
ZINC;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methanol
CID 139169200
2,4-Ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)
CID 139169201
Dioxidanium;dizinc;acridine;bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate)
CID 168302242

Frequently Asked Questions

What is the IUPAC name of copper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate?
The IUPAC name of copper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate (CID 139165734) is copper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate.
What is the SMILES notation for copper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate?
The canonical SMILES for copper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate is CC(C)(C)c1cc(/C=N/c2cc3nc4ccccc4nc3cc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Cu+2].
What is the InChIKey of copper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate?
The InChIKey is PUEITHTVWKVGAL-KUXLVFARSA-L. The full InChI is InChI=1S/C42H50N4O2.Cu/c1-39(2,3)27-17-25(37(47)29(19-27)41(7,8)9)23-43-33-21-35-36(46-32-16-14-13-15-31(32)45-35)22-34(33)44-24-26-18-28(40(4,5)6)20-30(38(26)48)42(10,11)12;/h13-24,47-48H,1-12H3;/q;+2/p-2/b43-23+,44-24+;.
What are the key properties of copper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate?
copper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate has a molecular weight of 704.42 g/mol, XLogP of 9.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate is sourced from PubChem (CID 139165734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).