chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide)

C74H82B2Cl6CoN12 — CID 139044872

About chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide)

chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide) (PubChem CID 139044872) has the molecular formula C74H82B2Cl6CoN12 and a molecular weight of 1432.83 g/mol. Its IUPAC name is chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide).

Molecular Properties

• Compound Name: chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide)
• PubChem CID: 139044872
• Molecular Formula: C74H82B2Cl6CoN12
• Molecular Weight: 1432.83 g/mol
• Exact Mass: 1429.44
• IUPAC Name: chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide)
• SMILES: Cc1nn([BH-](n2nc(C)c(Cc3ccccc3)c2C)n2nc(C)c(Cc3ccccc3)c2C)c(C)c1Cc1ccccc1.Cc1nn([BH-](n2nc(C)c(Cc3ccccc3)c2C)n2nc(C)c(Cc3ccccc3)c2C)c(C)c1Cc1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.[Co+2]
• InChI: InChI=1S/2C36H40BN6.2CHCl3.Co/c2*1-25-34(22-31-16-10-7-11-17-31)28(4)41(38-25)37(42-29(5)35(26(2)39-42)23-32-18-12-8-13-19-32)43-30(6)36(27(3)40-43)24-33-20-14-9-15-21-33;2*2-1(3)4;/h2*7-21,37H,22-24H2,1-6H3;2*1H;/q2*-1;;;+2
• InChIKey: HOPLOFRKGFTTBT-UHFFFAOYSA-N
• XLogP: 17.09
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.83
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide)?

The IUPAC name of chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide) (CID 139044872) is chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide).

What is the SMILES notation for chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide)?

The canonical SMILES for chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide) is Cc1nn([BH-](n2nc(C)c(Cc3ccccc3)c2C)n2nc(C)c(Cc3ccccc3)c2C)c(C)c1Cc1ccccc1.Cc1nn([BH-](n2nc(C)c(Cc3ccccc3)c2C)n2nc(C)c(Cc3ccccc3)c2C)c(C)c1Cc1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.[Co+2].

What is the InChIKey of chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide)?

The InChIKey is HOPLOFRKGFTTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H40BN6.2CHCl3.Co/c2*1-25-34(22-31-16-10-7-11-17-31)28(4)41(38-25)37(42-29(5)35(26(2)39-42)23-32-18-12-8-13-19-32)43-30(6)36(27(3)40-43)24-33-20-14-9-15-21-33;2*2-1(3)4;/h2*7-21,37H,22-24H2,1-6H3;2*1H;/q2*-1;;;+2.

What are the key properties of chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide)?

chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide) has a molecular weight of 1432.83 g/mol, XLogP of 17.09, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139044872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).