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

C41H51N3O2Zn — CID 139128919

IUPACzinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine
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.[Zn+2].c1ccncc1
InChIInChI=1S/C36H48N2O2.C5H5N.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;1-2-4-6-5-3-1;/h13-22,39-40H,1-12H3;1-5H;/q;;+2/p-2/b37-21+,38-22+;;
InChIKeyDRZRORJQSVOYSV-XIDIDSRISA-L
MW683.27 g/mol
LogP9.60
Rot. Bonds4

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

zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine (PubChem CID 139128919) has the molecular formula C41H51N3O2Zn and a molecular weight of 683.27 g/mol. Its IUPAC name is zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine.

Molecular Properties

Compound Namezinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine
PubChem CID139128919
Molecular FormulaC41H51N3O2Zn
Molecular Weight683.27 g/mol
Exact Mass681.33
IUPAC Namezinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine
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.[Zn+2].c1ccncc1
InChIInChI=1S/C36H48N2O2.C5H5N.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;1-2-4-6-5-3-1;/h13-22,39-40H,1-12H3;1-5H;/q;;+2/p-2/b37-21+,38-22+;;
InChIKeyDRZRORJQSVOYSV-XIDIDSRISA-L
XLogP9.60
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.27
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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;pyridine?
The IUPAC name of zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine (CID 139128919) is zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine.
What is the SMILES notation for zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine?
The canonical SMILES for zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine 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.[Zn+2].c1ccncc1.
What is the InChIKey of zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine?
The InChIKey is DRZRORJQSVOYSV-XIDIDSRISA-L. The full InChI is InChI=1S/C36H48N2O2.C5H5N.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;1-2-4-6-5-3-1;/h13-22,39-40H,1-12H3;1-5H;/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;pyridine?
zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine has a molecular weight of 683.27 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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;pyridine is sourced from PubChem (CID 139128919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).