bis(cobalt(2+));oxolane;bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)

C66H66B4Co2N18O2 — CID 139144025

About bis(cobalt(2+));oxolane;bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)

bis(cobalt(2+));oxolane;bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) (PubChem CID 139144025) has the molecular formula C66H66B4Co2N18O2 and a molecular weight of 1304.49 g/mol. Its IUPAC name is bis(cobalt(2+));oxolane;bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide).

Molecular Properties

• Compound Name: bis(cobalt(2+));oxolane;bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)
• PubChem CID: 139144025
• Molecular Formula: C66H66B4Co2N18O2
• Molecular Weight: 1304.49 g/mol
• Exact Mass: 1304.47
• IUPAC Name: bis(cobalt(2+));oxolane;bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)
• SMILES: C1CCOC1.C1CCOC1.[Co+2].[Co+2].c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1
• InChI: InChI=1S/2C29H25B2N9.2C4H8O.2Co/c2*1-3-12-26(13-4-1)30(37-22-8-18-32-37,38-23-9-19-33-38)28-16-7-17-29(36-28)31(39-24-10-20-34-39,40-25-11-21-35-40)27-14-5-2-6-15-27;2*1-2-4-5-3-1;;/h2*1-25H;2*1-4H2;;/q2*-2;;;2*+2
• InChIKey: CKZYQESXTHXFIU-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 186.80 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1304.49
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(cobalt(2+));oxolane;bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

The IUPAC name of bis(cobalt(2+));oxolane;bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) (CID 139144025) is bis(cobalt(2+));oxolane;bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide).

What is the SMILES notation for bis(cobalt(2+));oxolane;bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

The canonical SMILES for bis(cobalt(2+));oxolane;bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) is C1CCOC1.C1CCOC1.[Co+2].[Co+2].c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.

What is the InChIKey of bis(cobalt(2+));oxolane;bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

The InChIKey is CKZYQESXTHXFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H25B2N9.2C4H8O.2Co/c2*1-3-12-26(13-4-1)30(37-22-8-18-32-37,38-23-9-19-33-38)28-16-7-17-29(36-28)31(39-24-10-20-34-39,40-25-11-21-35-40)27-14-5-2-6-15-27;2*1-2-4-5-3-1;;/h2*1-25H;2*1-4H2;;/q2*-2;;;2*+2.

What are the key properties of bis(cobalt(2+));oxolane;bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

bis(cobalt(2+));oxolane;bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) has a molecular weight of 1304.49 g/mol, XLogP of 3.94, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cobalt(2+));oxolane;bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) is sourced from PubChem (CID 139144025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).