tris(acetonitrile);bis(iron(2+));tris(2-pyridin-2-yl-5-[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-1-ium-1-yl]methyl]pyridine);heptaperchlorate

C81H72Cl7Fe2N21O28 — CID 139136735

About tris(acetonitrile);bis(iron(2+));tris(2-pyridin-2-yl-5-[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-1-ium-1-yl]methyl]pyridine);heptaperchlorate

tris(acetonitrile);bis(iron(2+));tris(2-pyridin-2-yl-5-[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-1-ium-1-yl]methyl]pyridine);heptaperchlorate (PubChem CID 139136735) has the molecular formula C81H72Cl7Fe2N21O28 and a molecular weight of 2147.45 g/mol. Its IUPAC name is tris(acetonitrile);bis(iron(2+));tris(2-pyridin-2-yl-5-[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-1-ium-1-yl]methyl]pyridine);heptaperchlorate.

Molecular Properties

• Compound Name: tris(acetonitrile);bis(iron(2+));tris(2-pyridin-2-yl-5-[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-1-ium-1-yl]methyl]pyridine);heptaperchlorate
• PubChem CID: 139136735
• Molecular Formula: C81H72Cl7Fe2N21O28
• Molecular Weight: 2147.45 g/mol
• Exact Mass: 2143.14
• IUPAC Name: tris(acetonitrile);bis(iron(2+));tris(2-pyridin-2-yl-5-[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-1-ium-1-yl]methyl]pyridine);heptaperchlorate
• SMILES: CC#N.CC#N.CC#N.[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-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccc(Cn3cc[n+](Cc4ccc(-c5ccccn5)nc4)c3)cn2)nc1.c1ccc(-c2ccc(Cn3cc[n+](Cc4ccc(-c5ccccn5)nc4)c3)cn2)nc1.c1ccc(-c2ccc(Cn3cc[n+](Cc4ccc(-c5ccccn5)nc4)c3)cn2)nc1
• InChI: InChI=1S/3C25H21N6.3C2H3N.7ClHO4.2Fe/c3*1-3-11-26-22(5-1)24-9-7-20(15-28-24)17-30-13-14-31(19-30)18-21-8-10-25(29-16-21)23-6-2-4-12-27-23;3*1-2-3;7*2-1(3,4)5;;/h3*1-16,19H,17-18H2;3*1H3;7*(H,2,3,4,5);;/q3*+1;;;;;;;;;;;2*+2/p-7
• InChIKey: UPLJRWSZHULTPO-UHFFFAOYSA-G
• XLogP: -20.35
• TPSA: 898.16 Ų
• H-Bond Acceptors: 46
• Rotatable Bonds: 18
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2147.45
LogP ≤ 5	-20.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);bis(iron(2+));tris(2-pyridin-2-yl-5-[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-1-ium-1-yl]methyl]pyridine);heptaperchlorate?

The IUPAC name of tris(acetonitrile);bis(iron(2+));tris(2-pyridin-2-yl-5-[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-1-ium-1-yl]methyl]pyridine);heptaperchlorate (CID 139136735) is tris(acetonitrile);bis(iron(2+));tris(2-pyridin-2-yl-5-[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-1-ium-1-yl]methyl]pyridine);heptaperchlorate.

What is the SMILES notation for tris(acetonitrile);bis(iron(2+));tris(2-pyridin-2-yl-5-[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-1-ium-1-yl]methyl]pyridine);heptaperchlorate?

The canonical SMILES for tris(acetonitrile);bis(iron(2+));tris(2-pyridin-2-yl-5-[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-1-ium-1-yl]methyl]pyridine);heptaperchlorate is CC#N.CC#N.CC#N.[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-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccc(Cn3cc[n+](Cc4ccc(-c5ccccn5)nc4)c3)cn2)nc1.c1ccc(-c2ccc(Cn3cc[n+](Cc4ccc(-c5ccccn5)nc4)c3)cn2)nc1.c1ccc(-c2ccc(Cn3cc[n+](Cc4ccc(-c5ccccn5)nc4)c3)cn2)nc1.

What is the InChIKey of tris(acetonitrile);bis(iron(2+));tris(2-pyridin-2-yl-5-[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-1-ium-1-yl]methyl]pyridine);heptaperchlorate?

The InChIKey is UPLJRWSZHULTPO-UHFFFAOYSA-G. The full InChI is InChI=1S/3C25H21N6.3C2H3N.7ClHO4.2Fe/c3*1-3-11-26-22(5-1)24-9-7-20(15-28-24)17-30-13-14-31(19-30)18-21-8-10-25(29-16-21)23-6-2-4-12-27-23;3*1-2-3;7*2-1(3,4)5;;/h3*1-16,19H,17-18H2;3*1H3;7*(H,2,3,4,5);;/q3*+1;;;;;;;;;;;2*+2/p-7.

What are the key properties of tris(acetonitrile);bis(iron(2+));tris(2-pyridin-2-yl-5-[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-1-ium-1-yl]methyl]pyridine);heptaperchlorate?

tris(acetonitrile);bis(iron(2+));tris(2-pyridin-2-yl-5-[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-1-ium-1-yl]methyl]pyridine);heptaperchlorate has a molecular weight of 2147.45 g/mol, XLogP of -20.35, 18 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for tris(acetonitrile);bis(iron(2+));tris(2-pyridin-2-yl-5-[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-1-ium-1-yl]methyl]pyridine);heptaperchlorate is sourced from PubChem (CID 139136735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).