4,12-dibenzhydryl-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

C44H37BF2N2 — CID 139188917

About 4,12-dibenzhydryl-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

4,12-dibenzhydryl-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 139188917) has the molecular formula C44H37BF2N2 and a molecular weight of 642.60 g/mol. Its IUPAC name is 4,12-dibenzhydryl-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: 4,12-dibenzhydryl-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: 139188917
• Molecular Formula: C44H37BF2N2
• Molecular Weight: 642.60 g/mol
• Exact Mass: 642.30
• IUPAC Name: 4,12-dibenzhydryl-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(C(c4ccccc4)c4ccccc4)=[N+]3[B-](F)(F)n3c2ccc3C(c2ccccc2)c2ccccc2)c(C)c1
• InChI: InChI=1S/C44H37BF2N2/c1-30-28-31(2)41(32(3)29-30)44-39-26-24-37(42(33-16-8-4-9-17-33)34-18-10-5-11-19-34)48(39)45(46,47)49-38(25-27-40(44)49)43(35-20-12-6-13-21-35)36-22-14-7-15-23-36/h4-29,42-43H,1-3H3
• InChIKey: JNZFXEXMKTZKKL-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 7.94 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.60
LogP ≤ 5	10.44
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 4,12-dibenzhydryl-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 4,12-dibenzhydryl-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 139188917) is 4,12-dibenzhydryl-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 4,12-dibenzhydryl-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 4,12-dibenzhydryl-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(C(c4ccccc4)c4ccccc4)=[N+]3[B-](F)(F)n3c2ccc3C(c2ccccc2)c2ccccc2)c(C)c1.

What is the InChIKey of 4,12-dibenzhydryl-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 JNZFXEXMKTZKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BF2N2/c1-30-28-31(2)41(32(3)29-30)44-39-26-24-37(42(33-16-8-4-9-17-33)34-18-10-5-11-19-34)48(39)45(46,47)49-38(25-27-40(44)49)43(35-20-12-6-13-21-35)36-22-14-7-15-23-36/h4-29,42-43H,1-3H3.

What are the key properties of 4,12-dibenzhydryl-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?

4,12-dibenzhydryl-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 642.60 g/mol, XLogP of 10.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-dibenzhydryl-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 139188917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).