cobalt(2+);3,5-diphenyl-1H-pyrazole;tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate

C62H49BCoN8O2 — CID 139059601

About cobalt(2+);3,5-diphenyl-1H-pyrazole;tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate

cobalt(2+);3,5-diphenyl-1H-pyrazole;tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate (PubChem CID 139059601) has the molecular formula C62H49BCoN8O2 and a molecular weight of 1007.87 g/mol. Its IUPAC name is cobalt(2+);3,5-diphenyl-1H-pyrazole;tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate.

Molecular Properties

• Compound Name: cobalt(2+);3,5-diphenyl-1H-pyrazole;tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate
• PubChem CID: 139059601
• Molecular Formula: C62H49BCoN8O2
• Molecular Weight: 1007.87 g/mol
• Exact Mass: 1007.34
• IUPAC Name: cobalt(2+);3,5-diphenyl-1H-pyrazole;tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate
• SMILES: CC(=O)[O-].[Co+2].c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1.c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
• InChI: InChI=1S/C45H34BN6.C15H12N2.C2H4O2.Co/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;1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;1-2(3)4;/h1-33,46H;1-11H,(H,16,17);1H3,(H,3,4);/q-1;;;+2/p-1
• InChIKey: QWLCCSZUXWVQGO-UHFFFAOYSA-M
• XLogP: 12.44
• TPSA: 122.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.87
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);3,5-diphenyl-1H-pyrazole;tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate?

The IUPAC name of cobalt(2+);3,5-diphenyl-1H-pyrazole;tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate (CID 139059601) is cobalt(2+);3,5-diphenyl-1H-pyrazole;tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate.

What is the SMILES notation for cobalt(2+);3,5-diphenyl-1H-pyrazole;tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate?

The canonical SMILES for cobalt(2+);3,5-diphenyl-1H-pyrazole;tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate is CC(=O)[O-].[Co+2].c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1.c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.

What is the InChIKey of cobalt(2+);3,5-diphenyl-1H-pyrazole;tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate?

The InChIKey is QWLCCSZUXWVQGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H34BN6.C15H12N2.C2H4O2.Co/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;1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;1-2(3)4;/h1-33,46H;1-11H,(H,16,17);1H3,(H,3,4);/q-1;;;+2/p-1.

What are the key properties of cobalt(2+);3,5-diphenyl-1H-pyrazole;tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate?

cobalt(2+);3,5-diphenyl-1H-pyrazole;tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate has a molecular weight of 1007.87 g/mol, XLogP of 12.44, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(2+);3,5-diphenyl-1H-pyrazole;tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate is sourced from PubChem (CID 139059601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).