5-[2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C36H32B2F4N4 — CID 139037273

About 5-[2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

5-[2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139037273) has the molecular formula C36H32B2F4N4 and a molecular weight of 618.30 g/mol. Its IUPAC name is 5-[2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

• Compound Name: 5-[2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• PubChem CID: 139037273
• Molecular Formula: C36H32B2F4N4
• Molecular Weight: 618.30 g/mol
• Exact Mass: 618.27
• IUPAC Name: 5-[2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• SMILES: Cc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3cc(-c4cc5n(c4)[B-](F)(F)[N+]4=CC=CC4=C5c4c(C)cc(C)cc4C)cc32)c(C)c1
• InChI: InChI=1S/C36H32B2F4N4/c1-21-13-23(3)33(24(4)14-21)35-29-9-7-11-43(29)37(39,40)45-19-27(17-31(35)45)28-18-32-36(34-25(5)15-22(2)16-26(34)6)30-10-8-12-44(30)38(41,42)46(32)20-28/h7-20H,1-6H3
• InChIKey: LUYUGIOXTNOSHT-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 15.88 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.30
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The IUPAC name of 5-[2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139037273) is 5-[2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

What is the SMILES notation for 5-[2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The canonical SMILES for 5-[2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is Cc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3cc(-c4cc5n(c4)[B-](F)(F)[N+]4=CC=CC4=C5c4c(C)cc(C)cc4C)cc32)c(C)c1.

What is the InChIKey of 5-[2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The InChIKey is LUYUGIOXTNOSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32B2F4N4/c1-21-13-23(3)33(24(4)14-21)35-29-9-7-11-43(29)37(39,40)45-19-27(17-31(35)45)28-18-32-36(34-25(5)15-22(2)16-26(34)6)30-10-8-12-44(30)38(41,42)46(32)20-28/h7-20H,1-6H3.

What are the key properties of 5-[2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

5-[2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 618.30 g/mol, XLogP of 8.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139037273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).