zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate

C33H38N4O4Zn — CID 139133616

About zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate

zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate (PubChem CID 139133616) has the molecular formula C33H38N4O4Zn and a molecular weight of 620.08 g/mol. Its IUPAC name is zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate.

Molecular Properties

• Compound Name: zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate
• PubChem CID: 139133616
• Molecular Formula: C33H38N4O4Zn
• Molecular Weight: 620.08 g/mol
• Exact Mass: 618.22
• IUPAC Name: zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate
• SMILES: CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(C(C)(C)C)c1.O=[N+]([O-])c1ccc([O-])cc1.[Zn+2]
• InChI: InChI=1S/C27H35N3O.C6H5NO3.Zn/c1-26(2,3)21-15-20(25(31)24(16-21)27(4,5)6)17-30(18-22-11-7-9-13-28-22)19-23-12-8-10-14-29-23;8-6-3-1-5(2-4-6)7(9)10;/h7-16,31H,17-19H2,1-6H3;1-4,8H;/q;;+2/p-2
• InChIKey: KQNQVUFAQJFNLJ-UHFFFAOYSA-L
• XLogP: 6.01
• TPSA: 118.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.08
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate?

The IUPAC name of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate (CID 139133616) is zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate.

What is the SMILES notation for zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate?

The canonical SMILES for zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate is CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(C(C)(C)C)c1.O=[N+]([O-])c1ccc([O-])cc1.[Zn+2].

What is the InChIKey of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate?

The InChIKey is KQNQVUFAQJFNLJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H35N3O.C6H5NO3.Zn/c1-26(2,3)21-15-20(25(31)24(16-21)27(4,5)6)17-30(18-22-11-7-9-13-28-22)19-23-12-8-10-14-29-23;8-6-3-1-5(2-4-6)7(9)10;/h7-16,31H,17-19H2,1-6H3;1-4,8H;/q;;+2/p-2.

What are the key properties of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate?

zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate has a molecular weight of 620.08 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate is sourced from PubChem (CID 139133616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).