iron(2+);2-oxo-2-phenylacetate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

C38H33BFeN6O3 — CID 139048632

About iron(2+);2-oxo-2-phenylacetate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

iron(2+);2-oxo-2-phenylacetate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139048632) has the molecular formula C38H33BFeN6O3 and a molecular weight of 688.38 g/mol. Its IUPAC name is iron(2+);2-oxo-2-phenylacetate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

• Compound Name: iron(2+);2-oxo-2-phenylacetate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
• PubChem CID: 139048632
• Molecular Formula: C38H33BFeN6O3
• Molecular Weight: 688.38 g/mol
• Exact Mass: 688.21
• IUPAC Name: iron(2+);2-oxo-2-phenylacetate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
• SMILES: Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])C(=O)c1ccccc1.[Fe+2]
• InChI: InChI=1S/C30H28BN6.C8H6O3.Fe/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;9-7(8(10)11)6-4-2-1-3-5-6;/h4-21,31H,1-3H3;1-5H,(H,10,11);/q-1;;+2/p-1
• InChIKey: JSLWMGBDINWYTB-UHFFFAOYSA-M
• XLogP: 5.48
• TPSA: 110.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.38
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 iron(2+);2-oxo-2-phenylacetate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?

The IUPAC name of iron(2+);2-oxo-2-phenylacetate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139048632) is iron(2+);2-oxo-2-phenylacetate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

What is the SMILES notation for iron(2+);2-oxo-2-phenylacetate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?

The canonical SMILES for iron(2+);2-oxo-2-phenylacetate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])C(=O)c1ccccc1.[Fe+2].

What is the InChIKey of iron(2+);2-oxo-2-phenylacetate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?

The InChIKey is JSLWMGBDINWYTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.C8H6O3.Fe/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;9-7(8(10)11)6-4-2-1-3-5-6;/h4-21,31H,1-3H3;1-5H,(H,10,11);/q-1;;+2/p-1.

What are the key properties of iron(2+);2-oxo-2-phenylacetate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?

iron(2+);2-oxo-2-phenylacetate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 688.38 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);2-oxo-2-phenylacetate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139048632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).