Cobalt(2+);bis(tris(3-phenylpyrazol-1-yl)boranuide)

C₅₄H₄₄B₂CoN₁₂ — CID 139134988

About Cobalt(2+);bis(tris(3-phenylpyrazol-1-yl)boranuide)

Cobalt(2+);bis(tris(3-phenylpyrazol-1-yl)boranuide) (PubChem CID 139134988) has the molecular formula C₅₄H₄₄B₂CoN₁₂ and a molecular weight of 941.59 g/mol. Its IUPAC name is cobalt(2+);bis(tris(3-phenylpyrazol-1-yl)boranuide).

Molecular Properties

• Compound Name: Cobalt(2+);bis(tris(3-phenylpyrazol-1-yl)boranuide)
• PubChem CID: 139134988
• Molecular Formula: C₅₄H₄₄B₂CoN₁₂
• Molecular Weight: 941.59 g/mol
• Exact Mass: 941.33
• IUPAC Name: cobalt(2+);bis(tris(3-phenylpyrazol-1-yl)boranuide)
• SMILES: [Co+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
• InChI: InChI=1S/2C27H22BN6.Co/c2*1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;/h2*1-21,28H;/q2*-1;+2
• InChIKey: RUKJGSZQDBFZKK-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.59
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Cobalt(2+);bis(tris(3-phenylpyrazol-1-yl)boranuide)?

The IUPAC name of Cobalt(2+);bis(tris(3-phenylpyrazol-1-yl)boranuide) (CID 139134988) is cobalt(2+);bis(tris(3-phenylpyrazol-1-yl)boranuide).

What is the SMILES notation for Cobalt(2+);bis(tris(3-phenylpyrazol-1-yl)boranuide)?

The canonical SMILES for Cobalt(2+);bis(tris(3-phenylpyrazol-1-yl)boranuide) is [Co+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.

What is the InChIKey of Cobalt(2+);bis(tris(3-phenylpyrazol-1-yl)boranuide)?

The InChIKey is RUKJGSZQDBFZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H22BN6.Co/c2*1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;/h2*1-21,28H;/q2*-1;+2.

What are the key properties of Cobalt(2+);bis(tris(3-phenylpyrazol-1-yl)boranuide)?

Cobalt(2+);bis(tris(3-phenylpyrazol-1-yl)boranuide) has a molecular weight of 941.59 g/mol, XLogP of 9.88, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Cobalt(2+);bis(tris(3-phenylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139134988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139134988 — identifiers, structure, computed properties (public domain)

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