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

C140H124B8Co4N36 — CID 139144024

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

benzene;tetrakis(cobalt(2+));tetrakis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) (PubChem CID 139144024) has the molecular formula C140H124B8Co4N36 and a molecular weight of 2633.01 g/mol. Its IUPAC name is benzene;tetrakis(cobalt(2+));tetrakis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide).

Molecular Properties

• Compound Name: benzene;tetrakis(cobalt(2+));tetrakis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)
• PubChem CID: 139144024
• Molecular Formula: C140H124B8Co4N36
• Molecular Weight: 2633.01 g/mol
• Exact Mass: 2632.89
• IUPAC Name: benzene;tetrakis(cobalt(2+));tetrakis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)
• SMILES: [Co+2].[Co+2].[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.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• InChI: InChI=1S/4C29H25B2N9.4C6H6.4Co/c4*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;4*1-2-4-6-5-3-1;;;;/h4*1-25H;4*1-6H;;;;/q4*-2;;;;;4*+2
• InChIKey: MRUIYYKGCGACBG-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 336.68 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 32
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2633.01
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzene;tetrakis(cobalt(2+));tetrakis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) (CID 139144024) is benzene;tetrakis(cobalt(2+));tetrakis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide).

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

The canonical SMILES for benzene;tetrakis(cobalt(2+));tetrakis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) is [Co+2].[Co+2].[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.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.

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

The InChIKey is MRUIYYKGCGACBG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C29H25B2N9.4C6H6.4Co/c4*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;4*1-2-4-6-5-3-1;;;;/h4*1-25H;4*1-6H;;;;/q4*-2;;;;;4*+2.

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

benzene;tetrakis(cobalt(2+));tetrakis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) has a molecular weight of 2633.01 g/mol, XLogP of 11.43, 32 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;tetrakis(cobalt(2+));tetrakis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) is sourced from PubChem (CID 139144024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).