5,8-dioxonaphthalen-1-olate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide

C₅₅H₃₉BFeN₆O₃ — CID 139142494

About 5,8-dioxonaphthalen-1-olate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide

5,8-dioxonaphthalen-1-olate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide (PubChem CID 139142494) has the molecular formula C₅₅H₃₉BFeN₆O₃ and a molecular weight of 898.61 g/mol. Its IUPAC name is 5,8-dioxonaphthalen-1-olate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide.

Molecular Properties

• Compound Name: 5,8-dioxonaphthalen-1-olate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide
• PubChem CID: 139142494
• Molecular Formula: C₅₅H₃₉BFeN₆O₃
• Molecular Weight: 898.61 g/mol
• Exact Mass: 898.25
• IUPAC Name: 5,8-dioxonaphthalen-1-olate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide
• SMILES: O=C1C=CC(=O)c2c([O-])cccc21.[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
• InChI: InChI=1S/C45H34BN6.C10H6O3.Fe/c1-7-19-34(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;11-7-4-5-9(13)10-6(7)2-1-3-8(10)12;/h1-33,46H;1-5,12H;/q-1;;+2/p-1
• InChIKey: FOZZCQQNTLGIKH-UHFFFAOYSA-M
• XLogP: 10.63
• TPSA: 110.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.61
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,8-dioxonaphthalen-1-olate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?

The IUPAC name of 5,8-dioxonaphthalen-1-olate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide (CID 139142494) is 5,8-dioxonaphthalen-1-olate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide.

What is the SMILES notation for 5,8-dioxonaphthalen-1-olate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?

The canonical SMILES for 5,8-dioxonaphthalen-1-olate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide is O=C1C=CC(=O)c2c([O-])cccc21.[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.

What is the InChIKey of 5,8-dioxonaphthalen-1-olate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?

The InChIKey is FOZZCQQNTLGIKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H34BN6.C10H6O3.Fe/c1-7-19-34(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;11-7-4-5-9(13)10-6(7)2-1-3-8(10)12;/h1-33,46H;1-5,12H;/q-1;;+2/p-1.

What are the key properties of 5,8-dioxonaphthalen-1-olate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?

5,8-dioxonaphthalen-1-olate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide has a molecular weight of 898.61 g/mol, XLogP of 10.63, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8-dioxonaphthalen-1-olate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139142494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139142494 — identifiers, structure, computed properties (public domain)

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