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

C38H36BF2IN2O2 — CID 51350435

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

4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 51350435) has the molecular formula C38H36BF2IN2O2 and a molecular weight of 728.43 g/mol. Its IUPAC name is 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

• Compound Name: 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• PubChem CID: 51350435
• Molecular Formula: C38H36BF2IN2O2
• Molecular Weight: 728.43 g/mol
• Exact Mass: 728.19
• IUPAC Name: 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• SMILES: CCCCOc1ccc(/C=C/c2cc(C)c3n2[B-](F)(F)[N+]2=C(/C=C/c4ccc(OC)cc4)C=C(C)C2=C3c2ccc(I)cc2)cc1
• InChI: InChI=1S/C38H36BF2IN2O2/c1-5-6-23-46-35-21-11-29(12-22-35)8-18-33-25-27(3)38-36(30-13-15-31(42)16-14-30)37-26(2)24-32(43(37)39(40,41)44(33)38)17-7-28-9-19-34(45-4)20-10-28/h7-22,24-25H,5-6,23H2,1-4H3/b17-7+,18-8+
• InChIKey: ABFLHWFRARXZIP-ZEELXFFVSA-N
• XLogP: 9.88
• TPSA: 26.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.43
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 51350435) is 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-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-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The canonical SMILES for 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CCCCOc1ccc(/C=C/c2cc(C)c3n2[B-](F)(F)[N+]2=C(/C=C/c4ccc(OC)cc4)C=C(C)C2=C3c2ccc(I)cc2)cc1.

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

The InChIKey is ABFLHWFRARXZIP-ZEELXFFVSA-N. The full InChI is InChI=1S/C38H36BF2IN2O2/c1-5-6-23-46-35-21-11-29(12-22-35)8-18-33-25-27(3)38-36(30-13-15-31(42)16-14-30)37-26(2)24-32(43(37)39(40,41)44(33)38)17-7-28-9-19-34(45-4)20-10-28/h7-22,24-25H,5-6,23H2,1-4H3/b17-7+,18-8+.

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

4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 728.43 g/mol, XLogP of 9.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 51350435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).