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

C50H50BF2IN2O5 — CID 51350579

About 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-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)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 51350579) has the molecular formula C50H50BF2IN2O5 and a molecular weight of 934.67 g/mol. Its IUPAC name is 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-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)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• PubChem CID: 51350579
• Molecular Formula: C50H50BF2IN2O5
• Molecular Weight: 934.67 g/mol
• Exact Mass: 934.28
• IUPAC Name: 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-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=C/c4ccc(OCCOCCOC)cc4)C2=C3c2ccc(I)cc2)cc1
• InChI: InChI=1S/C50H50BF2IN2O5/c1-5-6-29-60-46-25-14-39(15-26-46)8-21-43-34-36(2)49-48(40-17-19-42(54)20-18-40)50-41(16-7-37-12-27-47(28-13-37)61-33-32-59-31-30-57-3)35-44(56(50)51(52,53)55(43)49)22-9-38-10-23-45(58-4)24-11-38/h7-28,34-35H,5-6,29-33H2,1-4H3/b16-7+,21-8+,22-9+
• InChIKey: DMUPJMBIHYDULB-PNXDSJSVSA-N
• XLogP: 11.62
• TPSA: 54.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.67
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-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)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 51350579) is 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-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)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-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)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-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=C/c4ccc(OCCOCCOC)cc4)C2=C3c2ccc(I)cc2)cc1.

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

The InChIKey is DMUPJMBIHYDULB-PNXDSJSVSA-N. The full InChI is InChI=1S/C50H50BF2IN2O5/c1-5-6-29-60-46-25-14-39(15-26-46)8-21-43-34-36(2)49-48(40-17-19-42(54)20-18-40)50-41(16-7-37-12-27-47(28-13-37)61-33-32-59-31-30-57-3)35-44(56(50)51(52,53)55(43)49)22-9-38-10-23-45(58-4)24-11-38/h7-28,34-35H,5-6,29-33H2,1-4H3/b16-7+,21-8+,22-9+.

What are the key properties of 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-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)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 934.67 g/mol, XLogP of 11.62, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-12-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 51350579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).