4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N-dimethylaniline

C34H27BF2N4 — CID 102184376

About 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N-dimethylaniline

4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N-dimethylaniline (PubChem CID 102184376) has the molecular formula C34H27BF2N4 and a molecular weight of 540.43 g/mol. Its IUPAC name is 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N-dimethylaniline
• PubChem CID: 102184376
• Molecular Formula: C34H27BF2N4
• Molecular Weight: 540.43 g/mol
• Exact Mass: 540.23
• IUPAC Name: 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N-dimethylaniline
• SMILES: CN(C)c1ccc(-c2cc(-c3ccccc3)n3c2N=C2C(c4ccccc4)=CC(c4ccccc4)=[N+]2[B-]3(F)F)cc1
• InChI: InChI=1S/C34H27BF2N4/c1-39(2)28-20-18-25(19-21-28)30-23-32(27-16-10-5-11-17-27)41-34(30)38-33-29(24-12-6-3-7-13-24)22-31(40(33)35(41,36)37)26-14-8-4-9-15-26/h3-23H,1-2H3
• InChIKey: NWEPHDBKKJQCLF-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 23.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.43
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N-dimethylaniline?

The IUPAC name of 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N-dimethylaniline (CID 102184376) is 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N-dimethylaniline.

What is the SMILES notation for 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N-dimethylaniline?

The canonical SMILES for 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N-dimethylaniline is CN(C)c1ccc(-c2cc(-c3ccccc3)n3c2N=C2C(c4ccccc4)=CC(c4ccccc4)=[N+]2[B-]3(F)F)cc1.

What is the InChIKey of 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N-dimethylaniline?

The InChIKey is NWEPHDBKKJQCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BF2N4/c1-39(2)28-20-18-25(19-21-28)30-23-32(27-16-10-5-11-17-27)41-34(30)38-33-29(24-12-6-3-7-13-24)22-31(40(33)35(41,36)37)26-14-8-4-9-15-26/h3-23H,1-2H3.

What are the key properties of 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N-dimethylaniline?

4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N-dimethylaniline has a molecular weight of 540.43 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N-dimethylaniline is sourced from PubChem (CID 102184376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).