bis(iron(2+));bis(2-oxo-2-phenylacetate);pentane;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide)

C75H114B2Fe2N12O6 — CID 139131940

About bis(iron(2+));bis(2-oxo-2-phenylacetate);pentane;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide)

bis(iron(2+));bis(2-oxo-2-phenylacetate);pentane;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide) (PubChem CID 139131940) has the molecular formula C75H114B2Fe2N12O6 and a molecular weight of 1413.13 g/mol. Its IUPAC name is bis(iron(2+));bis(2-oxo-2-phenylacetate);pentane;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide).

Molecular Properties

• Compound Name: bis(iron(2+));bis(2-oxo-2-phenylacetate);pentane;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide)
• PubChem CID: 139131940
• Molecular Formula: C75H114B2Fe2N12O6
• Molecular Weight: 1413.13 g/mol
• Exact Mass: 1412.79
• IUPAC Name: bis(iron(2+));bis(2-oxo-2-phenylacetate);pentane;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide)
• SMILES: CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.CCCCC.O=C([O-])C(=O)c1ccccc1.O=C([O-])C(=O)c1ccccc1.[Fe+2].[Fe+2]
• InChI: InChI=1S/2C27H46BN6.2C8H6O3.C5H12.2Fe/c2*1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;2*9-7(8(10)11)6-4-2-1-3-5-6;1-3-5-4-2;;/h2*13-21,28H,1-12H3;2*1-5H,(H,10,11);3-5H2,1-2H3;;/q2*-1;;;;2*+2/p-2
• InChIKey: CLTNCLVIKSEOFK-UHFFFAOYSA-L
• XLogP: 14.79
• TPSA: 221.32 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.13
LogP ≤ 5	14.79
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-oxo-2-phenylacetate);pentane;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide)?

The IUPAC name of bis(iron(2+));bis(2-oxo-2-phenylacetate);pentane;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide) (CID 139131940) is bis(iron(2+));bis(2-oxo-2-phenylacetate);pentane;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide).

What is the SMILES notation for bis(iron(2+));bis(2-oxo-2-phenylacetate);pentane;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide)?

The canonical SMILES for bis(iron(2+));bis(2-oxo-2-phenylacetate);pentane;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide) is CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.CCCCC.O=C([O-])C(=O)c1ccccc1.O=C([O-])C(=O)c1ccccc1.[Fe+2].[Fe+2].

What is the InChIKey of bis(iron(2+));bis(2-oxo-2-phenylacetate);pentane;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide)?

The InChIKey is CLTNCLVIKSEOFK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H46BN6.2C8H6O3.C5H12.2Fe/c2*1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;2*9-7(8(10)11)6-4-2-1-3-5-6;1-3-5-4-2;;/h2*13-21,28H,1-12H3;2*1-5H,(H,10,11);3-5H2,1-2H3;;/q2*-1;;;;2*+2/p-2.

What are the key properties of bis(iron(2+));bis(2-oxo-2-phenylacetate);pentane;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide)?

bis(iron(2+));bis(2-oxo-2-phenylacetate);pentane;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide) has a molecular weight of 1413.13 g/mol, XLogP of 14.79, 24 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-oxo-2-phenylacetate);pentane;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide) is sourced from PubChem (CID 139131940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).