zinc;acetonitrile;tris(1,10-phenanthroline-5,6-dione);diperchlorate

C38H21Cl2N7O14Zn — CID 139082071

About zinc;acetonitrile;tris(1,10-phenanthroline-5,6-dione);diperchlorate

zinc;acetonitrile;tris(1,10-phenanthroline-5,6-dione);diperchlorate (PubChem CID 139082071) has the molecular formula C38H21Cl2N7O14Zn and a molecular weight of 935.92 g/mol. Its IUPAC name is zinc;acetonitrile;tris(1,10-phenanthroline-5,6-dione);diperchlorate.

Molecular Properties

• Compound Name: zinc;acetonitrile;tris(1,10-phenanthroline-5,6-dione);diperchlorate
• PubChem CID: 139082071
• Molecular Formula: C38H21Cl2N7O14Zn
• Molecular Weight: 935.92 g/mol
• Exact Mass: 932.98
• IUPAC Name: zinc;acetonitrile;tris(1,10-phenanthroline-5,6-dione);diperchlorate
• SMILES: CC#N.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
• InChI: InChI=1S/3C12H6N2O2.C2H3N.2ClHO4.Zn/c3*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;1-2-3;2*2-1(3,4)5;/h3*1-6H;1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2
• InChIKey: FVHCPXJSJLIGIY-UHFFFAOYSA-L
• XLogP: -4.42
• TPSA: 388.03 Ų
• H-Bond Acceptors: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.92
LogP ≤ 5	-4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;acetonitrile;tris(1,10-phenanthroline-5,6-dione);diperchlorate?

The IUPAC name of zinc;acetonitrile;tris(1,10-phenanthroline-5,6-dione);diperchlorate (CID 139082071) is zinc;acetonitrile;tris(1,10-phenanthroline-5,6-dione);diperchlorate.

What is the SMILES notation for zinc;acetonitrile;tris(1,10-phenanthroline-5,6-dione);diperchlorate?

The canonical SMILES for zinc;acetonitrile;tris(1,10-phenanthroline-5,6-dione);diperchlorate is CC#N.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].

What is the InChIKey of zinc;acetonitrile;tris(1,10-phenanthroline-5,6-dione);diperchlorate?

The InChIKey is FVHCPXJSJLIGIY-UHFFFAOYSA-L. The full InChI is InChI=1S/3C12H6N2O2.C2H3N.2ClHO4.Zn/c3*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;1-2-3;2*2-1(3,4)5;/h3*1-6H;1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2.

What are the key properties of zinc;acetonitrile;tris(1,10-phenanthroline-5,6-dione);diperchlorate?

zinc;acetonitrile;tris(1,10-phenanthroline-5,6-dione);diperchlorate has a molecular weight of 935.92 g/mol, XLogP of -4.42, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;acetonitrile;tris(1,10-phenanthroline-5,6-dione);diperchlorate is sourced from PubChem (CID 139082071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).