Tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))

C₈₀H₈₀B₄Fe₂N₂₄ — CID 139113853

About Tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))

Tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+)) (PubChem CID 139113853) has the molecular formula C₈₀H₈₀B₄Fe₂N₂₄ and a molecular weight of 1532.63 g/mol. Its IUPAC name is tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+)).

Molecular Properties

• Compound Name: Tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))
• PubChem CID: 139113853
• Molecular Formula: C₈₀H₈₀B₄Fe₂N₂₄
• Molecular Weight: 1532.63 g/mol
• Exact Mass: 1532.61
• IUPAC Name: tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))
• SMILES: C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.[Fe+2].[Fe+2]
• InChI: InChI=1S/4C20H20BN6.2Fe/c4*1-5-19-6-8-20(9-7-19)21(25-13-10-16(2)22-25,26-14-11-17(3)23-26)27-15-12-18(4)24-27;;/h4*1,6-15H,2-4H3;;/q4*-1;2*+2
• InChIKey: ACECTWXHRLXNPH-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 213.84 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.63
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))?

The IUPAC name of Tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+)) (CID 139113853) is tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+)).

What is the SMILES notation for Tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))?

The canonical SMILES for Tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+)) is C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.[Fe+2].[Fe+2].

What is the InChIKey of Tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))?

The InChIKey is ACECTWXHRLXNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H20BN6.2Fe/c4*1-5-19-6-8-20(9-7-19)21(25-13-10-16(2)22-25,26-14-11-17(3)23-26)27-15-12-18(4)24-27;;/h4*1,6-15H,2-4H3;;/q4*-1;2*+2.

What are the key properties of Tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))?

Tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+)) has a molecular weight of 1532.63 g/mol, XLogP of 7.89, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for Tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+)) is sourced from PubChem (CID 139113853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139113853 — identifiers, structure, computed properties (public domain)

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