dizinc;tris(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate

C39H43Cl2N9O10Zn2 — CID 139152305

About dizinc;tris(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate

dizinc;tris(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate (PubChem CID 139152305) has the molecular formula C39H43Cl2N9O10Zn2 and a molecular weight of 999.51 g/mol. Its IUPAC name is dizinc;tris(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate.

Molecular Properties

• Compound Name: dizinc;tris(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate
• PubChem CID: 139152305
• Molecular Formula: C39H43Cl2N9O10Zn2
• Molecular Weight: 999.51 g/mol
• Exact Mass: 995.11
• IUPAC Name: dizinc;tris(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate
• SMILES: CC#N.CC#N.CC#N.Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].[Zn+2].[Zn+2]
• InChI: InChI=1S/C33H34N6O.3C2H3N.2ClHO4.H2O.2Zn/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32;3*1-2-3;2*2-1(3,4)5;;;/h2-19,40H,20-25H2,1H3;3*1H3;2*(H,2,3,4,5);1H2;;/q;;;;;;;2*+2/p-4
• InChIKey: COIDQSWPNSFQRS-UHFFFAOYSA-J
• XLogP: -3.05
• TPSA: 366.95 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.51
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dizinc;tris(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate?

The IUPAC name of dizinc;tris(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate (CID 139152305) is dizinc;tris(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate.

What is the SMILES notation for dizinc;tris(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate?

The canonical SMILES for dizinc;tris(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate is CC#N.CC#N.CC#N.Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].[Zn+2].[Zn+2].

What is the InChIKey of dizinc;tris(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate?

The InChIKey is COIDQSWPNSFQRS-UHFFFAOYSA-J. The full InChI is InChI=1S/C33H34N6O.3C2H3N.2ClHO4.H2O.2Zn/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32;3*1-2-3;2*2-1(3,4)5;;;/h2-19,40H,20-25H2,1H3;3*1H3;2*(H,2,3,4,5);1H2;;/q;;;;;;;2*+2/p-4.

What are the key properties of dizinc;tris(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate?

dizinc;tris(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate has a molecular weight of 999.51 g/mol, XLogP of -3.05, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;tris(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate is sourced from PubChem (CID 139152305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).