11-bromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C34H25BBrF2N3 — CID 162659216

About 11-bromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

11-bromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 162659216) has the molecular formula C34H25BBrF2N3 and a molecular weight of 604.31 g/mol. Its IUPAC name is 11-bromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

• Compound Name: 11-bromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• PubChem CID: 162659216
• Molecular Formula: C34H25BBrF2N3
• Molecular Weight: 604.31 g/mol
• Exact Mass: 603.13
• IUPAC Name: 11-bromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• SMILES: Cc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)cc(-c5ccc(C)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2Br)cc1
• InChI: InChI=1S/C34H25BBrF2N3/c1-22-13-17-25(18-14-22)29-21-28(24-9-5-3-6-10-24)33-39-34-30(26-11-7-4-8-12-26)31(36)32(27-19-15-23(2)16-20-27)41(34)35(37,38)40(29)33/h3-21H,1-2H3
• InChIKey: TUELSZXWRCYGEN-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 20.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.31
LogP ≤ 5	9.03
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 11-bromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The IUPAC name of 11-bromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 162659216) is 11-bromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

What is the SMILES notation for 11-bromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The canonical SMILES for 11-bromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is Cc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)cc(-c5ccc(C)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2Br)cc1.

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

The InChIKey is TUELSZXWRCYGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25BBrF2N3/c1-22-13-17-25(18-14-22)29-21-28(24-9-5-3-6-10-24)33-39-34-30(26-11-7-4-8-12-26)31(36)32(27-19-15-23(2)16-20-27)41(34)35(37,38)40(29)33/h3-21H,1-2H3.

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

11-bromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 604.31 g/mol, XLogP of 9.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-bromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 162659216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).