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

C16H7BCl6F2N2 — CID 71485775

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

4,5,6,10,11,12-hexachloro-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 71485775) has the molecular formula C16H7BCl6F2N2 and a molecular weight of 488.77 g/mol. Its IUPAC name is 4,5,6,10,11,12-hexachloro-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

• Compound Name: 4,5,6,10,11,12-hexachloro-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• PubChem CID: 71485775
• Molecular Formula: C16H7BCl6F2N2
• Molecular Weight: 488.77 g/mol
• Exact Mass: 485.88
• IUPAC Name: 4,5,6,10,11,12-hexachloro-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• SMILES: Cc1ccc(C2=C3C(Cl)=C(Cl)C(Cl)=[N+]3[B-](F)(F)n3c(Cl)c(Cl)c(Cl)c32)cc1
• InChI: InChI=1S/C16H7BCl6F2N2/c1-6-2-4-7(5-3-6)8-13-9(18)11(20)15(22)26(13)17(24,25)27-14(8)10(19)12(21)16(27)23/h2-5H,1H3
• InChIKey: GIOFBWVTWBVAKE-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 7.94 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.77
LogP ≤ 5	7.11
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 4,5,6,10,11,12-hexachloro-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The IUPAC name of 4,5,6,10,11,12-hexachloro-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 71485775) is 4,5,6,10,11,12-hexachloro-2,2-difluoro-8-(4-methylphenyl)-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 4,5,6,10,11,12-hexachloro-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The canonical SMILES for 4,5,6,10,11,12-hexachloro-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is Cc1ccc(C2=C3C(Cl)=C(Cl)C(Cl)=[N+]3[B-](F)(F)n3c(Cl)c(Cl)c(Cl)c32)cc1.

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

The InChIKey is GIOFBWVTWBVAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BCl6F2N2/c1-6-2-4-7(5-3-6)8-13-9(18)11(20)15(22)26(13)17(24,25)27-14(8)10(19)12(21)16(27)23/h2-5H,1H3.

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

4,5,6,10,11,12-hexachloro-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 488.77 g/mol, XLogP of 7.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,10,11,12-hexachloro-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 71485775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).