tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate

C123H143Cl6Fe3N29O24 — CID 139200881

About tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate

tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate (PubChem CID 139200881) has the molecular formula C123H143Cl6Fe3N29O24 and a molecular weight of 2791.93 g/mol. Its IUPAC name is tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate.

Molecular Properties

• Compound Name: tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate
• PubChem CID: 139200881
• Molecular Formula: C123H143Cl6Fe3N29O24
• Molecular Weight: 2791.93 g/mol
• Exact Mass: 2787.70
• IUPAC Name: tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate
• SMILES: 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.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](C#N)CCC#N.[Fe+2].[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-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/9C13H15N3.C6H8N2.6ClHO4.3Fe/c9*1-11(12-6-4-3-5-7-12)15-10-13-14-8-9-16(13)2;1-6(5-8)3-2-4-7;6*2-1(3,4)5;;;/h9*3-11H,1-2H3;6H,2-3H2,1H3;6*(H,2,3,4,5);;;/q;;;;;;;;;;;;;;;;3*+2/p-6/b9*15-10+;;;;;;;;;;/t9*11-;6-;;;;;;;;;/m1111111111........./s1
• InChIKey: YTPZJAZGVOWYDY-ARLPTVIISA-H
• XLogP: -3.69
• TPSA: 872.64 Ų
• H-Bond Acceptors: 53
• Rotatable Bonds: 29
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2791.93
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	53

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 tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate?

The IUPAC name of tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate (CID 139200881) is tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate.

What is the SMILES notation for tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate?

The canonical SMILES for tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate is 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.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](C#N)CCC#N.[Fe+2].[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-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate?

The InChIKey is YTPZJAZGVOWYDY-ARLPTVIISA-H. The full InChI is InChI=1S/9C13H15N3.C6H8N2.6ClHO4.3Fe/c9*1-11(12-6-4-3-5-7-12)15-10-13-14-8-9-16(13)2;1-6(5-8)3-2-4-7;6*2-1(3,4)5;;;/h9*3-11H,1-2H3;6H,2-3H2,1H3;6*(H,2,3,4,5);;;/q;;;;;;;;;;;;;;;;3*+2/p-6/b9*15-10+;;;;;;;;;;/t9*11-;6-;;;;;;;;;/m1111111111........./s1.

What are the key properties of tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate?

tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate has a molecular weight of 2791.93 g/mol, XLogP of -3.69, 29 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate is sourced from PubChem (CID 139200881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).