zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole

C40H52N4O2Zn — CID 139150484

IUPACzinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole
SMILESCC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.Cn1ccnc1.[Zn+2]
InChIInChI=1S/C36H48N2O2.C4H6N2.Zn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-6-3-2-5-4-6;/h13-22,39-40H,1-12H3;2-4H,1H3;/q;;+2/p-2/b37-21+,38-22+;;
InChIKeyBAKMKRJQGNKUOT-XIDIDSRISA-L
MW686.27 g/mol
LogP8.94
Rot. Bonds4

About zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole

zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole (PubChem CID 139150484) has the molecular formula C40H52N4O2Zn and a molecular weight of 686.27 g/mol. Its IUPAC name is zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole.

Molecular Properties

Compound Namezinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole
PubChem CID139150484
Molecular FormulaC40H52N4O2Zn
Molecular Weight686.27 g/mol
Exact Mass684.34
IUPAC Namezinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole
SMILESCC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.Cn1ccnc1.[Zn+2]
InChIInChI=1S/C36H48N2O2.C4H6N2.Zn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-6-3-2-5-4-6;/h13-22,39-40H,1-12H3;2-4H,1H3;/q;;+2/p-2/b37-21+,38-22+;;
InChIKeyBAKMKRJQGNKUOT-XIDIDSRISA-L
XLogP8.94
TPSA88.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.27
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole?
The IUPAC name of zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole (CID 139150484) is zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole.
What is the SMILES notation for zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole?
The canonical SMILES for zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole is CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.Cn1ccnc1.[Zn+2].
What is the InChIKey of zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole?
The InChIKey is BAKMKRJQGNKUOT-XIDIDSRISA-L. The full InChI is InChI=1S/C36H48N2O2.C4H6N2.Zn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-6-3-2-5-4-6;/h13-22,39-40H,1-12H3;2-4H,1H3;/q;;+2/p-2/b37-21+,38-22+;;.
What are the key properties of zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole?
zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole has a molecular weight of 686.27 g/mol, XLogP of 8.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylimidazole is sourced from PubChem (CID 139150484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).