bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate

C82H96Cl4Fe2N20O16 — CID 139157064

About bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate

bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate (PubChem CID 139157064) has the molecular formula C82H96Cl4Fe2N20O16 and a molecular weight of 1871.30 g/mol. Its IUPAC name is bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate.

Molecular Properties

• Compound Name: bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate
• PubChem CID: 139157064
• Molecular Formula: C82H96Cl4Fe2N20O16
• Molecular Weight: 1871.30 g/mol
• Exact Mass: 1868.48
• IUPAC Name: bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate
• SMILES: CC#N.CC#N.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.[Fe+2].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/6C13H15N3.2C2H3N.4ClHO4.2Fe/c6*1-11(12-6-4-3-5-7-12)15-10-13-14-8-9-16(13)2;2*1-2-3;4*2-1(3,4)5;;/h6*3-11H,1-2H3;2*1H3;4*(H,2,3,4,5);;/q;;;;;;;;;;;;2*+2/p-4/b6*15-10+;;;;;;;;/t6*11-;;;;;;;;/m111111......../s1
• InChIKey: BQCIKGHNMIPJNO-JXELNKGESA-J
• XLogP: -2.37
• TPSA: 597.62 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1871.30
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate?

The IUPAC name of bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate (CID 139157064) is bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate.

What is the SMILES notation for bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate?

The canonical SMILES for bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate is CC#N.CC#N.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.[Fe+2].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate?

The InChIKey is BQCIKGHNMIPJNO-JXELNKGESA-J. The full InChI is InChI=1S/6C13H15N3.2C2H3N.4ClHO4.2Fe/c6*1-11(12-6-4-3-5-7-12)15-10-13-14-8-9-16(13)2;2*1-2-3;4*2-1(3,4)5;;/h6*3-11H,1-2H3;2*1H3;4*(H,2,3,4,5);;/q;;;;;;;;;;;;2*+2/p-4/b6*15-10+;;;;;;;;/t6*11-;;;;;;;;/m111111......../s1.

What are the key properties of bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate?

bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate has a molecular weight of 1871.30 g/mol, XLogP of -2.37, 18 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate is sourced from PubChem (CID 139157064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).