8-(4-butoxyphenyl)-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C43H35BFN2O+ — CID 176876678

About 8-(4-butoxyphenyl)-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

8-(4-butoxyphenyl)-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 176876678) has the molecular formula C43H35BFN2O+ and a molecular weight of 625.58 g/mol. Its IUPAC name is 8-(4-butoxyphenyl)-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

• Compound Name: 8-(4-butoxyphenyl)-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• PubChem CID: 176876678
• Molecular Formula: C43H35BFN2O+
• Molecular Weight: 625.58 g/mol
• Exact Mass: 625.28
• IUPAC Name: 8-(4-butoxyphenyl)-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• SMILES: CCCCOc1ccc(C2=C3C(c4ccccc4)=CC(c4ccccc4)=[N+]3B(F)n3c(-c4ccccc4)cc(-c4ccccc4)c32)cc1
• InChI: InChI=1S/C43H35BFN2O/c1-2-3-28-48-36-26-24-35(25-27-36)41-42-37(31-16-8-4-9-17-31)29-39(33-20-12-6-13-21-33)46(42)44(45)47-40(34-22-14-7-15-23-34)30-38(43(41)47)32-18-10-5-11-19-32/h4-27,29-30H,2-3,28H2,1H3/q+1
• InChIKey: FJOLJLHZYHBGSA-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 17.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.58
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-butoxyphenyl)-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The IUPAC name of 8-(4-butoxyphenyl)-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 176876678) is 8-(4-butoxyphenyl)-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

What is the SMILES notation for 8-(4-butoxyphenyl)-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The canonical SMILES for 8-(4-butoxyphenyl)-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CCCCOc1ccc(C2=C3C(c4ccccc4)=CC(c4ccccc4)=[N+]3B(F)n3c(-c4ccccc4)cc(-c4ccccc4)c32)cc1.

What is the InChIKey of 8-(4-butoxyphenyl)-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The InChIKey is FJOLJLHZYHBGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35BFN2O/c1-2-3-28-48-36-26-24-35(25-27-36)41-42-37(31-16-8-4-9-17-31)29-39(33-20-12-6-13-21-33)46(42)44(45)47-40(34-22-14-7-15-23-34)30-38(43(41)47)32-18-10-5-11-19-32/h4-27,29-30H,2-3,28H2,1H3/q+1.

What are the key properties of 8-(4-butoxyphenyl)-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

8-(4-butoxyphenyl)-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 625.58 g/mol, XLogP of 10.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-butoxyphenyl)-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 176876678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).