iron(2+);(Z)-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide

C50H41BFeN6O2 — CID 139136445

About iron(2+);(Z)-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide

iron(2+);(Z)-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide (PubChem CID 139136445) has the molecular formula C50H41BFeN6O2 and a molecular weight of 824.58 g/mol. Its IUPAC name is iron(2+);(Z)-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide.

Molecular Properties

• Compound Name: iron(2+);(Z)-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
• PubChem CID: 139136445
• Molecular Formula: C50H41BFeN6O2
• Molecular Weight: 824.58 g/mol
• Exact Mass: 824.27
• IUPAC Name: iron(2+);(Z)-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
• SMILES: CC(=O)/C=C(/C)[O-].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
• InChI: InChI=1S/C45H34BN6.C5H8O2.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;1-4(6)3-5(2)7;/h1-33,46H;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3-
• InChIKey: ZGFGOMFRYMKEGR-LWFKIUJUSA-M
• XLogP: 9.78
• TPSA: 93.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.58
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iron(2+);(Z)-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?

The IUPAC name of iron(2+);(Z)-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide (CID 139136445) is iron(2+);(Z)-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide.

What is the SMILES notation for iron(2+);(Z)-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?

The canonical SMILES for iron(2+);(Z)-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide is CC(=O)/C=C(/C)[O-].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.

What is the InChIKey of iron(2+);(Z)-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?

The InChIKey is ZGFGOMFRYMKEGR-LWFKIUJUSA-M. The full InChI is InChI=1S/C45H34BN6.C5H8O2.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;1-4(6)3-5(2)7;/h1-33,46H;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3-;.

What are the key properties of iron(2+);(Z)-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?

iron(2+);(Z)-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide has a molecular weight of 824.58 g/mol, XLogP of 9.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);(Z)-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139136445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).