2-[4-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine

C28H28BFN3O+ — CID 123416567

About 2-[4-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine

2-[4-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine (PubChem CID 123416567) has the molecular formula C28H28BFN3O+ and a molecular weight of 452.36 g/mol. Its IUPAC name is 2-[4-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine
• PubChem CID: 123416567
• Molecular Formula: C28H28BFN3O+
• Molecular Weight: 452.36 g/mol
• Exact Mass: 452.23
• IUPAC Name: 2-[4-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine
• SMILES: CB1n2c(C=Cc3ccc(OCc4ccc(F)cc4)cc3)cc(C)c2C(CCN)=C2C=CC=[N+]12
• InChI: InChI=1S/C28H28BFN3O/c1-20-18-24(33-28(20)26(15-16-31)27-4-3-17-32(27)29(33)2)12-7-21-8-13-25(14-9-21)34-19-22-5-10-23(30)11-6-22/h3-14,17-18H,15-16,19,31H2,1-2H3/q+1
• InChIKey: YUQABOZWHXOSEG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 43.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.36
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
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 2-[4-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine?

The IUPAC name of 2-[4-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine (CID 123416567) is 2-[4-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine.

What is the SMILES notation for 2-[4-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine?

The canonical SMILES for 2-[4-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine is CB1n2c(C=Cc3ccc(OCc4ccc(F)cc4)cc3)cc(C)c2C(CCN)=C2C=CC=[N+]12.

What is the InChIKey of 2-[4-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine?

The InChIKey is YUQABOZWHXOSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BFN3O/c1-20-18-24(33-28(20)26(15-16-31)27-4-3-17-32(27)29(33)2)12-7-21-8-13-25(14-9-21)34-19-22-5-10-23(30)11-6-22/h3-14,17-18H,15-16,19,31H2,1-2H3/q+1.

What are the key properties of 2-[4-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine?

2-[4-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine has a molecular weight of 452.36 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine is sourced from PubChem (CID 123416567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).