benzene;[(4-tert-butylphenyl)-oxido-oxo-λ6-sulfanylidene]azanide;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)

C80H75B4Co2N19O2S — CID 139144030

About benzene;[(4-tert-butylphenyl)-oxido-oxo-λ6-sulfanylidene]azanide;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)

benzene;[(4-tert-butylphenyl)-oxido-oxo-λ6-sulfanylidene]azanide;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) (PubChem CID 139144030) has the molecular formula C80H75B4Co2N19O2S and a molecular weight of 1527.79 g/mol. Its IUPAC name is benzene;[(4-tert-butylphenyl)-oxido-oxo-λ6-sulfanylidene]azanide;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide).

Molecular Properties

• Compound Name: benzene;[(4-tert-butylphenyl)-oxido-oxo-λ6-sulfanylidene]azanide;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)
• PubChem CID: 139144030
• Molecular Formula: C80H75B4Co2N19O2S
• Molecular Weight: 1527.79 g/mol
• Exact Mass: 1527.51
• IUPAC Name: benzene;[(4-tert-butylphenyl)-oxido-oxo-λ6-sulfanylidene]azanide;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)
• SMILES: CC(C)(C)c1ccc(S(=[N-])(=O)[O-])cc1.[Co+3].[Co+3].c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccccc1.c1ccccc1
• InChI: InChI=1S/2C29H25B2N9.C10H14NO2S.2C6H6.2Co/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;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13;2*1-2-4-6-5-3-1;;/h2*1-25H;4-7H,1-3H3,(H-,11,12,13);2*1-6H;;/q2*-2;-1;;;2*+3/p-1
• InChIKey: NAWHIFIZQROGFX-UHFFFAOYSA-M
• XLogP: 8.23
• TPSA: 230.77 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.79
LogP ≤ 5	8.23
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 benzene;[(4-tert-butylphenyl)-oxido-oxo-λ6-sulfanylidene]azanide;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

The IUPAC name of benzene;[(4-tert-butylphenyl)-oxido-oxo-λ6-sulfanylidene]azanide;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) (CID 139144030) is benzene;[(4-tert-butylphenyl)-oxido-oxo-λ6-sulfanylidene]azanide;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 benzene;[(4-tert-butylphenyl)-oxido-oxo-λ6-sulfanylidene]azanide;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

The canonical SMILES for benzene;[(4-tert-butylphenyl)-oxido-oxo-λ6-sulfanylidene]azanide;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) is CC(C)(C)c1ccc(S(=[N-])(=O)[O-])cc1.[Co+3].[Co+3].c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccccc1.c1ccccc1.

What is the InChIKey of benzene;[(4-tert-butylphenyl)-oxido-oxo-λ6-sulfanylidene]azanide;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

The InChIKey is NAWHIFIZQROGFX-UHFFFAOYSA-M. The full InChI is InChI=1S/2C29H25B2N9.C10H14NO2S.2C6H6.2Co/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;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13;2*1-2-4-6-5-3-1;;/h2*1-25H;4-7H,1-3H3,(H-,11,12,13);2*1-6H;;/q2*-2;-1;;;2*+3/p-1.

What are the key properties of benzene;[(4-tert-butylphenyl)-oxido-oxo-λ6-sulfanylidene]azanide;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

benzene;[(4-tert-butylphenyl)-oxido-oxo-λ6-sulfanylidene]azanide;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) has a molecular weight of 1527.79 g/mol, XLogP of 8.23, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;[(4-tert-butylphenyl)-oxido-oxo-λ6-sulfanylidene]azanide;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) is sourced from PubChem (CID 139144030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).