bis(trifluoromethanesulfonate);bis(7,9,9-triphenyl-1,8-diazonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene)

C50H40B2F6N4O6S2 — CID 139174555

About bis(trifluoromethanesulfonate);bis(7,9,9-triphenyl-1,8-diazonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene)

bis(trifluoromethanesulfonate);bis(7,9,9-triphenyl-1,8-diazonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene) (PubChem CID 139174555) has the molecular formula C50H40B2F6N4O6S2 and a molecular weight of 992.64 g/mol. Its IUPAC name is bis(trifluoromethanesulfonate);bis(7,9,9-triphenyl-1,8-diazonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene).

Molecular Properties

• Compound Name: bis(trifluoromethanesulfonate);bis(7,9,9-triphenyl-1,8-diazonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene)
• PubChem CID: 139174555
• Molecular Formula: C50H40B2F6N4O6S2
• Molecular Weight: 992.64 g/mol
• Exact Mass: 992.25
• IUPAC Name: bis(trifluoromethanesulfonate);bis(7,9,9-triphenyl-1,8-diazonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene)
• SMILES: O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(C2=[NH+][B-](c3ccccc3)(c3ccccc3)[n+]3ccccc32)cc1.c1ccc(C2=[NH+][B-](c3ccccc3)(c3ccccc3)[n+]3ccccc32)cc1
• InChI: InChI=1S/2C24H20BN2.2CHF3O3S/c2*1-4-12-20(13-5-1)24-23-18-10-11-19-27(23)25(26-24,21-14-6-2-7-15-21)22-16-8-3-9-17-22;2*2-1(3,4)8(5,6)7/h2*1-19,26H;2*(H,5,6,7)/q2*+1;;/p-2
• InChIKey: ZCKNCHGAHITEMO-UHFFFAOYSA-L
• XLogP: 2.12
• TPSA: 150.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	992.64
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethanesulfonate);bis(7,9,9-triphenyl-1,8-diazonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene)?

The IUPAC name of bis(trifluoromethanesulfonate);bis(7,9,9-triphenyl-1,8-diazonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene) (CID 139174555) is bis(trifluoromethanesulfonate);bis(7,9,9-triphenyl-1,8-diazonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene).

What is the SMILES notation for bis(trifluoromethanesulfonate);bis(7,9,9-triphenyl-1,8-diazonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene)?

The canonical SMILES for bis(trifluoromethanesulfonate);bis(7,9,9-triphenyl-1,8-diazonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(C2=[NH+][B-](c3ccccc3)(c3ccccc3)[n+]3ccccc32)cc1.c1ccc(C2=[NH+][B-](c3ccccc3)(c3ccccc3)[n+]3ccccc32)cc1.

What is the InChIKey of bis(trifluoromethanesulfonate);bis(7,9,9-triphenyl-1,8-diazonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene)?

The InChIKey is ZCKNCHGAHITEMO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H20BN2.2CHF3O3S/c2*1-4-12-20(13-5-1)24-23-18-10-11-19-27(23)25(26-24,21-14-6-2-7-15-21)22-16-8-3-9-17-22;2*2-1(3,4)8(5,6)7/h2*1-19,26H;2*(H,5,6,7)/q2*+1;;/p-2.

What are the key properties of bis(trifluoromethanesulfonate);bis(7,9,9-triphenyl-1,8-diazonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene)?

bis(trifluoromethanesulfonate);bis(7,9,9-triphenyl-1,8-diazonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene) has a molecular weight of 992.64 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(trifluoromethanesulfonate);bis(7,9,9-triphenyl-1,8-diazonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene) is sourced from PubChem (CID 139174555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).