4,5,11,12-tetrachloro-2,2-difluoro-6,8,10-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C27H15BCl4F2N2 — CID 139192679

About 4,5,11,12-tetrachloro-2,2-difluoro-6,8,10-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

4,5,11,12-tetrachloro-2,2-difluoro-6,8,10-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139192679) has the molecular formula C27H15BCl4F2N2 and a molecular weight of 558.05 g/mol. Its IUPAC name is 4,5,11,12-tetrachloro-2,2-difluoro-6,8,10-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

• Compound Name: 4,5,11,12-tetrachloro-2,2-difluoro-6,8,10-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• PubChem CID: 139192679
• Molecular Formula: C27H15BCl4F2N2
• Molecular Weight: 558.05 g/mol
• Exact Mass: 556.01
• IUPAC Name: 4,5,11,12-tetrachloro-2,2-difluoro-6,8,10-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• SMILES: F[B-]1(F)n2c(Cl)c(Cl)c(-c3ccccc3)c2C(c2ccccc2)=C2C(c3ccccc3)=C(Cl)C(Cl)=[N+]21
• InChI: InChI=1S/C27H15BCl4F2N2/c29-22-19(16-10-4-1-5-11-16)24-21(18-14-8-3-9-15-18)25-20(17-12-6-2-7-13-17)23(30)27(32)36(25)28(33,34)35(24)26(22)31/h1-15H
• InChIKey: PNBIUWULPJTZFX-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 7.94 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.05
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5,11,12-tetrachloro-2,2-difluoro-6,8,10-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The IUPAC name of 4,5,11,12-tetrachloro-2,2-difluoro-6,8,10-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139192679) is 4,5,11,12-tetrachloro-2,2-difluoro-6,8,10-triphenyl-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 4,5,11,12-tetrachloro-2,2-difluoro-6,8,10-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The canonical SMILES for 4,5,11,12-tetrachloro-2,2-difluoro-6,8,10-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is F[B-]1(F)n2c(Cl)c(Cl)c(-c3ccccc3)c2C(c2ccccc2)=C2C(c3ccccc3)=C(Cl)C(Cl)=[N+]21.

What is the InChIKey of 4,5,11,12-tetrachloro-2,2-difluoro-6,8,10-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The InChIKey is PNBIUWULPJTZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15BCl4F2N2/c29-22-19(16-10-4-1-5-11-16)24-21(18-14-8-3-9-15-18)25-20(17-12-6-2-7-13-17)23(30)27(32)36(25)28(33,34)35(24)26(22)31/h1-15H.

What are the key properties of 4,5,11,12-tetrachloro-2,2-difluoro-6,8,10-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

4,5,11,12-tetrachloro-2,2-difluoro-6,8,10-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 558.05 g/mol, XLogP of 8.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,11,12-tetrachloro-2,2-difluoro-6,8,10-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139192679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).