zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate

C36H35Cl2N7O8Zn — CID 139130853

About zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate

zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate (PubChem CID 139130853) has the molecular formula C36H35Cl2N7O8Zn and a molecular weight of 830.01 g/mol. Its IUPAC name is zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate.

Molecular Properties

• Compound Name: zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate
• PubChem CID: 139130853
• Molecular Formula: C36H35Cl2N7O8Zn
• Molecular Weight: 830.01 g/mol
• Exact Mass: 827.12
• IUPAC Name: zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate
• SMILES: CC#N.CC#N.CC#N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1
• InChI: InChI=1S/C30H26N4.3C2H3N.2ClHO4.Zn/c1-3-11-24(12-4-1)29-18-9-16-27(32-29)22-34(21-26-15-7-8-20-31-26)23-28-17-10-19-30(33-28)25-13-5-2-6-14-25;3*1-2-3;2*2-1(3,4)5;/h1-20H,21-23H2;3*1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2
• InChIKey: XNMHNBMJPXGVDK-UHFFFAOYSA-L
• XLogP: -1.52
• TPSA: 297.76 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.01
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate?

The IUPAC name of zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate (CID 139130853) is zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate.

What is the SMILES notation for zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate?

The canonical SMILES for zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate is CC#N.CC#N.CC#N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1.

What is the InChIKey of zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate?

The InChIKey is XNMHNBMJPXGVDK-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H26N4.3C2H3N.2ClHO4.Zn/c1-3-11-24(12-4-1)29-18-9-16-27(32-29)22-34(21-26-15-7-8-20-31-26)23-28-17-10-19-30(33-28)25-13-5-2-6-14-25;3*1-2-3;2*2-1(3,4)5;/h1-20H,21-23H2;3*1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2.

What are the key properties of zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate?

zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate has a molecular weight of 830.01 g/mol, XLogP of -1.52, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate is sourced from PubChem (CID 139130853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).