[2-[2-azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)

C80H62B4Co2F12N20 — CID 139144029

About [2-[2-azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)

[2-[2-azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) (PubChem CID 139144029) has the molecular formula C80H62B4Co2F12N20 and a molecular weight of 1692.61 g/mol. Its IUPAC name is [2-[2-azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide).

Molecular Properties

• Compound Name: [2-[2-azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)
• PubChem CID: 139144029
• Molecular Formula: C80H62B4Co2F12N20
• Molecular Weight: 1692.61 g/mol
• Exact Mass: 1692.43
• IUPAC Name: [2-[2-azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)
• SMILES: [Co+3].[Co+3].[NH-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1c([NH-])cc(C(F)(F)F)cc1C(F)(F)F.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccccc1
• InChI: InChI=1S/2C29H25B2N9.C16H6F12N2.C6H6.2Co/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;17-13(18,19)5-1-7(15(23,24)25)11(9(29)3-5)12-8(16(26,27)28)2-6(4-10(12)30)14(20,21)22;1-2-4-6-5-3-1;;/h2*1-25H;1-4,29-30H;1-6H;;/q3*-2;;2*+3
• InChIKey: RGCUIAFFEIWWBD-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 215.94 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1692.61
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

The IUPAC name of [2-[2-azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) (CID 139144029) is [2-[2-azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide).

What is the SMILES notation for [2-[2-azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

The canonical SMILES for [2-[2-azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) is [Co+3].[Co+3].[NH-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1c([NH-])cc(C(F)(F)F)cc1C(F)(F)F.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccccc1.

What is the InChIKey of [2-[2-azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

The InChIKey is RGCUIAFFEIWWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H25B2N9.C16H6F12N2.C6H6.2Co/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;17-13(18,19)5-1-7(15(23,24)25)11(9(29)3-5)12-8(16(26,27)28)2-6(4-10(12)30)14(20,21)22;1-2-4-6-5-3-1;;/h2*1-25H;1-4,29-30H;1-6H;;/q3*-2;;2*+3.

What are the key properties of [2-[2-azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

[2-[2-azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) has a molecular weight of 1692.61 g/mol, XLogP of 12.82, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) is sourced from PubChem (CID 139144029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).