bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)

C96H74B2Fe2N12O6 — CID 139119626

About bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)

bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide) (PubChem CID 139119626) has the molecular formula C96H74B2Fe2N12O6 and a molecular weight of 1625.04 g/mol. Its IUPAC name is bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide).

Molecular Properties

• Compound Name: bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)
• PubChem CID: 139119626
• Molecular Formula: C96H74B2Fe2N12O6
• Molecular Weight: 1625.04 g/mol
• Exact Mass: 1624.47
• IUPAC Name: bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)
• SMILES: CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].[Fe+2].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
• InChI: InChI=1S/2C45H34BN6.2C3H4O3.2Fe/c2*1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;2*1-2(4)3(5)6;;/h2*1-33,46H;2*1H3,(H,5,6);;/q2*-1;;;2*+2/p-2
• InChIKey: RQPKMWDAYBFVIT-UHFFFAOYSA-L
• XLogP: 16.53
• TPSA: 221.32 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1625.04
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)?

The IUPAC name of bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide) (CID 139119626) is bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide).

What is the SMILES notation for bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)?

The canonical SMILES for bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide) is CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].[Fe+2].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.

What is the InChIKey of bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)?

The InChIKey is RQPKMWDAYBFVIT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C45H34BN6.2C3H4O3.2Fe/c2*1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;2*1-2(4)3(5)6;;/h2*1-33,46H;2*1H3,(H,5,6);;/q2*-1;;;2*+2/p-2.

What are the key properties of bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)?

bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide) has a molecular weight of 1625.04 g/mol, XLogP of 16.53, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139119626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).