zinc;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate

C32H27Cl2N5O10Zn — CID 139137666

About zinc;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate

zinc;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate (PubChem CID 139137666) has the molecular formula C32H27Cl2N5O10Zn and a molecular weight of 777.89 g/mol. Its IUPAC name is zinc;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate.

Molecular Properties

• Compound Name: zinc;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate
• PubChem CID: 139137666
• Molecular Formula: C32H27Cl2N5O10Zn
• Molecular Weight: 777.89 g/mol
• Exact Mass: 775.04
• IUPAC Name: zinc;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate
• SMILES: CC#N.Oc1cc2ccccc2cc1-c1nc2c(CN(Cc3ccccn3)Cc3ccccn3)cccc2o1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
• InChI: InChI=1S/C30H24N4O2.C2H3N.2ClHO4.Zn/c35-27-17-22-9-2-1-8-21(22)16-26(27)30-33-29-23(10-7-13-28(29)36-30)18-34(19-24-11-3-5-14-31-24)20-25-12-4-6-15-32-25;1-2-3;2*2-1(3,4)5;/h1-17,35H,18-20H2;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2
• InChIKey: IDYCIPJZIYZQEH-UHFFFAOYSA-L
• XLogP: -2.64
• TPSA: 283.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.89
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	1
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;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate?

The IUPAC name of zinc;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate (CID 139137666) is zinc;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate.

What is the SMILES notation for zinc;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate?

The canonical SMILES for zinc;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate is CC#N.Oc1cc2ccccc2cc1-c1nc2c(CN(Cc3ccccn3)Cc3ccccn3)cccc2o1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].

What is the InChIKey of zinc;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate?

The InChIKey is IDYCIPJZIYZQEH-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H24N4O2.C2H3N.2ClHO4.Zn/c35-27-17-22-9-2-1-8-21(22)16-26(27)30-33-29-23(10-7-13-28(29)36-30)18-34(19-24-11-3-5-14-31-24)20-25-12-4-6-15-32-25;1-2-3;2*2-1(3,4)5;/h1-17,35H,18-20H2;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2.

What are the key properties of zinc;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate?

zinc;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate has a molecular weight of 777.89 g/mol, XLogP of -2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate is sourced from PubChem (CID 139137666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).