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

C40H50N4O2Zn — CID 139155560

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

zinc;2,4-ditert-butyl-6-[[2-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine (PubChem CID 139155560) has the molecular formula C40H50N4O2Zn and a molecular weight of 684.26 g/mol. Its IUPAC name is zinc;2,4-ditert-butyl-6-[[2-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine.

Molecular Properties

• Compound Name: zinc;2,4-ditert-butyl-6-[[2-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine
• PubChem CID: 139155560
• Molecular Formula: C40H50N4O2Zn
• Molecular Weight: 684.26 g/mol
• Exact Mass: 682.32
• IUPAC Name: zinc;2,4-ditert-butyl-6-[[2-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine
• SMILES: CC(C)(C)c1cc(/C=N/c2cccnc2/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
• InChI: InChI=1S/C35H47N3O2.C5H5N.Zn/c1-32(2,3)24-16-22(29(39)26(18-24)34(7,8)9)20-37-28-14-13-15-36-31(28)38-21-23-17-25(33(4,5)6)19-27(30(23)40)35(10,11)12;1-2-4-6-5-3-1;/h13-21,39-40H,1-12H3;1-5H;/q;;+2/p-2/b37-20+,38-21+
• InChIKey: LVNGNEMDSCBMGE-NHNJEIBZSA-L
• XLogP: 9.00
• TPSA: 96.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.26
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;2,4-ditert-butyl-6-[[2-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine?

The IUPAC name of zinc;2,4-ditert-butyl-6-[[2-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine (CID 139155560) is zinc;2,4-ditert-butyl-6-[[2-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine.

What is the SMILES notation for zinc;2,4-ditert-butyl-6-[[2-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine?

The canonical SMILES for zinc;2,4-ditert-butyl-6-[[2-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine is CC(C)(C)c1cc(/C=N/c2cccnc2/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-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine?

The InChIKey is LVNGNEMDSCBMGE-NHNJEIBZSA-L. The full InChI is InChI=1S/C35H47N3O2.C5H5N.Zn/c1-32(2,3)24-16-22(29(39)26(18-24)34(7,8)9)20-37-28-14-13-15-36-31(28)38-21-23-17-25(33(4,5)6)19-27(30(23)40)35(10,11)12;1-2-4-6-5-3-1;/h13-21,39-40H,1-12H3;1-5H;/q;;+2/p-2/b37-20+,38-21+;;.

What are the key properties of zinc;2,4-ditert-butyl-6-[[2-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine?

zinc;2,4-ditert-butyl-6-[[2-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine has a molecular weight of 684.26 g/mol, XLogP of 9.00, 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-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine is sourced from PubChem (CID 139155560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).