iron(2+);tris(iron(3+));nickel(2+);nickel(3+);tetrakis(2-pyridin-2-ylpyridine);tetrakis(tri(pyrazol-1-yl)boranuide);dodecacyanide;dodecahydrate

C88H96B4Fe4N44Ni2O12 — CID 139138752

About iron(2+);tris(iron(3+));nickel(2+);nickel(3+);tetrakis(2-pyridin-2-ylpyridine);tetrakis(tri(pyrazol-1-yl)boranuide);dodecacyanide;dodecahydrate

iron(2+);tris(iron(3+));nickel(2+);nickel(3+);tetrakis(2-pyridin-2-ylpyridine);tetrakis(tri(pyrazol-1-yl)boranuide);dodecacyanide;dodecahydrate (PubChem CID 139138752) has the molecular formula C88H96B4Fe4N44Ni2O12 and a molecular weight of 2346.05 g/mol. Its IUPAC name is iron(2+);tris(iron(3+));nickel(2+);nickel(3+);tetrakis(2-pyridin-2-ylpyridine);tetrakis(tri(pyrazol-1-yl)boranuide);dodecacyanide;dodecahydrate.

Molecular Properties

• Compound Name: iron(2+);tris(iron(3+));nickel(2+);nickel(3+);tetrakis(2-pyridin-2-ylpyridine);tetrakis(tri(pyrazol-1-yl)boranuide);dodecacyanide;dodecahydrate
• PubChem CID: 139138752
• Molecular Formula: C88H96B4Fe4N44Ni2O12
• Molecular Weight: 2346.05 g/mol
• Exact Mass: 2344.47
• IUPAC Name: iron(2+);tris(iron(3+));nickel(2+);nickel(3+);tetrakis(2-pyridin-2-ylpyridine);tetrakis(tri(pyrazol-1-yl)boranuide);dodecacyanide;dodecahydrate
• SMILES: O.O.O.O.O.O.O.O.O.O.O.O.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Ni+2].[Ni+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1
• InChI: InChI=1S/4C10H8N2.4C9H10BN6.12CN.4Fe.2Ni.12H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;12*1-2;;;;;;;;;;;;;;;;;;/h4*1-8H;4*1-10H;;;;;;;;;;;;;;;;;;;12*1H2/q;;;;16*-1;+2;3*+3;+2;+3
• InChIKey: LDUTXXPDXSZTHX-UHFFFAOYSA-N
• XLogP: -0.43
• TPSA: 980.44 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 16
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2346.05
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron(2+);tris(iron(3+));nickel(2+);nickel(3+);tetrakis(2-pyridin-2-ylpyridine);tetrakis(tri(pyrazol-1-yl)boranuide);dodecacyanide;dodecahydrate?

The IUPAC name of iron(2+);tris(iron(3+));nickel(2+);nickel(3+);tetrakis(2-pyridin-2-ylpyridine);tetrakis(tri(pyrazol-1-yl)boranuide);dodecacyanide;dodecahydrate (CID 139138752) is iron(2+);tris(iron(3+));nickel(2+);nickel(3+);tetrakis(2-pyridin-2-ylpyridine);tetrakis(tri(pyrazol-1-yl)boranuide);dodecacyanide;dodecahydrate.

What is the SMILES notation for iron(2+);tris(iron(3+));nickel(2+);nickel(3+);tetrakis(2-pyridin-2-ylpyridine);tetrakis(tri(pyrazol-1-yl)boranuide);dodecacyanide;dodecahydrate?

The canonical SMILES for iron(2+);tris(iron(3+));nickel(2+);nickel(3+);tetrakis(2-pyridin-2-ylpyridine);tetrakis(tri(pyrazol-1-yl)boranuide);dodecacyanide;dodecahydrate is O.O.O.O.O.O.O.O.O.O.O.O.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Ni+2].[Ni+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.

What is the InChIKey of iron(2+);tris(iron(3+));nickel(2+);nickel(3+);tetrakis(2-pyridin-2-ylpyridine);tetrakis(tri(pyrazol-1-yl)boranuide);dodecacyanide;dodecahydrate?

The InChIKey is LDUTXXPDXSZTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H8N2.4C9H10BN6.12CN.4Fe.2Ni.12H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;12*1-2;;;;;;;;;;;;;;;;;;/h4*1-8H;4*1-10H;;;;;;;;;;;;;;;;;;;12*1H2/q;;;;16*-1;+2;3*+3;+2;+3;;;;;;;;;;;;.

What are the key properties of iron(2+);tris(iron(3+));nickel(2+);nickel(3+);tetrakis(2-pyridin-2-ylpyridine);tetrakis(tri(pyrazol-1-yl)boranuide);dodecacyanide;dodecahydrate?

iron(2+);tris(iron(3+));nickel(2+);nickel(3+);tetrakis(2-pyridin-2-ylpyridine);tetrakis(tri(pyrazol-1-yl)boranuide);dodecacyanide;dodecahydrate has a molecular weight of 2346.05 g/mol, XLogP of -0.43, 16 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);tris(iron(3+));nickel(2+);nickel(3+);tetrakis(2-pyridin-2-ylpyridine);tetrakis(tri(pyrazol-1-yl)boranuide);dodecacyanide;dodecahydrate is sourced from PubChem (CID 139138752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).