2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,8,10-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C22H23BF2N2O — CID 139070900

About 2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,8,10-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,8,10-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139070900) has the molecular formula C22H23BF2N2O and a molecular weight of 380.25 g/mol. Its IUPAC name is 2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,8,10-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

• Compound Name: 2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,8,10-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• PubChem CID: 139070900
• Molecular Formula: C22H23BF2N2O
• Molecular Weight: 380.25 g/mol
• Exact Mass: 380.19
• IUPAC Name: 2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,8,10-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• SMILES: COc1ccc(/C=C/C2=[N+]3C(=C(C)c4c(C)cc(C)n4[B-]3(F)F)C(C)=C2)cc1
• InChI: InChI=1S/C22H23BF2N2O/c1-14-12-16(3)26-21(14)17(4)22-15(2)13-19(27(22)23(26,24)25)9-6-18-7-10-20(28-5)11-8-18/h6-13H,1-5H3/b9-6+
• InChIKey: FULAFFUNIGXYTM-RMKNXTFCSA-N
• XLogP: 5.21
• TPSA: 17.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.25
LogP ≤ 5	5.21
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 2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,8,10-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The IUPAC name of 2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,8,10-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139070900) is 2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,8,10-tetramethyl-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 2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,8,10-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The canonical SMILES for 2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,8,10-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COc1ccc(/C=C/C2=[N+]3C(=C(C)c4c(C)cc(C)n4[B-]3(F)F)C(C)=C2)cc1.

What is the InChIKey of 2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,8,10-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The InChIKey is FULAFFUNIGXYTM-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H23BF2N2O/c1-14-12-16(3)26-21(14)17(4)22-15(2)13-19(27(22)23(26,24)25)9-6-18-7-10-20(28-5)11-8-18/h6-13H,1-5H3/b9-6+.

What are the key properties of 2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,8,10-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,8,10-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 380.25 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,8,10-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139070900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).