tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate

C70H96Fe4N28O12 — CID 139182093

About tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate

tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate (PubChem CID 139182093) has the molecular formula C70H96Fe4N28O12 and a molecular weight of 1745.10 g/mol. Its IUPAC name is tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate.

Molecular Properties

• Compound Name: tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate
• PubChem CID: 139182093
• Molecular Formula: C70H96Fe4N28O12
• Molecular Weight: 1745.10 g/mol
• Exact Mass: 1744.52
• IUPAC Name: tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate
• SMILES: CC#N.CC#N.CC#N.CC#N.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Cn1ccnc1CN(Cc1cc(CN(Cc2nccn2C)Cc2nccn2C)[n-]n1)Cc1nccn1C.Cn1ccnc1CN(Cc1cc(CN(Cc2nccn2C)Cc2nccn2C)[n-]n1)Cc1nccn1C.[Fe+2].[Fe+2].[Fe+2].[Fe+2]
• InChI: InChI=1S/2C25H33N12.4C2H3N.6C2H4O2.4Fe/c2*1-32-9-5-26-22(32)16-36(17-23-27-6-10-33(23)2)14-20-13-21(31-30-20)15-37(18-24-28-7-11-34(24)3)19-25-29-8-12-35(25)4;4*1-2-3;6*1-2(3)4;;;;/h2*5-13H,14-19H2,1-4H3;4*1H3;6*1H3,(H,3,4);;;;/q2*-1;;;;;;;;;;;4*+2/p-6
• InChIKey: WAKDNHHBGPSZNK-UHFFFAOYSA-H
• XLogP: -2.60
• TPSA: 545.44 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1745.10
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate?

The IUPAC name of tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate (CID 139182093) is tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate.

What is the SMILES notation for tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate?

The canonical SMILES for tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate is CC#N.CC#N.CC#N.CC#N.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Cn1ccnc1CN(Cc1cc(CN(Cc2nccn2C)Cc2nccn2C)[n-]n1)Cc1nccn1C.Cn1ccnc1CN(Cc1cc(CN(Cc2nccn2C)Cc2nccn2C)[n-]n1)Cc1nccn1C.[Fe+2].[Fe+2].[Fe+2].[Fe+2].

What is the InChIKey of tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate?

The InChIKey is WAKDNHHBGPSZNK-UHFFFAOYSA-H. The full InChI is InChI=1S/2C25H33N12.4C2H3N.6C2H4O2.4Fe/c2*1-32-9-5-26-22(32)16-36(17-23-27-6-10-33(23)2)14-20-13-21(31-30-20)15-37(18-24-28-7-11-34(24)3)19-25-29-8-12-35(25)4;4*1-2-3;6*1-2(3)4;;;;/h2*5-13H,14-19H2,1-4H3;4*1H3;6*1H3,(H,3,4);;;;/q2*-1;;;;;;;;;;;4*+2/p-6.

What are the key properties of tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate?

tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate has a molecular weight of 1745.10 g/mol, XLogP of -2.60, 24 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate is sourced from PubChem (CID 139182093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).