4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline

C59H59BF2IN3O5 — CID 51350580

IUPAC4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline
SMILESCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCOCCOC)cc3)c3n2[B-](F)(F)[N+]2=C(/C=C/c4ccc(OC)cc4)C=C(/C=C/c4ccc(N(C)C)cc4)C2=C3c2ccc(I)cc2)cc1
InChIInChI=1S/C59H59BF2IN3O5/c1-6-7-36-70-55-32-18-46(19-33-55)13-29-53-42-49(21-9-44-16-34-56(35-17-44)71-40-39-69-38-37-67-4)59-57(47-22-24-50(63)25-23-47)58-48(20-8-43-10-26-51(27-11-43)64(2)3)41-52(65(58)60(61,62)66(53)59)28-12-45-14-30-54(68-5)31-15-45/h8-35,41-42H,6-7,36-40H2,1-5H3/b20-8+,21-9+,28-12+,29-13+
InChIKeyWMXUFRXZYGPLSF-GSTZLSDWSA-N
MW1065.85 g/mol
LogP13.54
Rot. Bonds22

About 4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 51350580) has the molecular formula C59H59BF2IN3O5 and a molecular weight of 1065.85 g/mol. Its IUPAC name is 4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline
PubChem CID51350580
Molecular FormulaC59H59BF2IN3O5
Molecular Weight1065.85 g/mol
Exact Mass1065.36
IUPAC Name4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline
SMILESCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCOCCOC)cc3)c3n2[B-](F)(F)[N+]2=C(/C=C/c4ccc(OC)cc4)C=C(/C=C/c4ccc(N(C)C)cc4)C2=C3c2ccc(I)cc2)cc1
InChIInChI=1S/C59H59BF2IN3O5/c1-6-7-36-70-55-32-18-46(19-33-55)13-29-53-42-49(21-9-44-16-34-56(35-17-44)71-40-39-69-38-37-67-4)59-57(47-22-24-50(63)25-23-47)58-48(20-8-43-10-26-51(27-11-43)64(2)3)41-52(65(58)60(61,62)66(53)59)28-12-45-14-30-54(68-5)31-15-45/h8-35,41-42H,6-7,36-40H2,1-5H3/b20-8+,21-9+,28-12+,29-13+
InChIKeyWMXUFRXZYGPLSF-GSTZLSDWSA-N
XLogP13.54
TPSA57.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.85
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Bodilisant
CID 71528209
2,2-difluoro-5,11-diiodo-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 72713737
4,12-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-difluoro-5,11-diiodo-6,10-dimethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 145979712
4,12-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-difluoro-5,11-diiodo-6,10-dimethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 145991261
4-[(E)-2-[2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethenyl]-N,N-dimethylaniline
CID 168273725
4-[(E)-2-[2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethenyl]-N,N-dimethylaniline
CID 168289909
2,2-difluoro-5,11-diiodo-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-(4-prop-2-ynoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 72713736
CID 51350305
CID 51350305
2,2-Difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 53359885
[2-[(Z)-[4-(3-bromopropoxy)phenyl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-1-yl]-difluoroborane
CID 102416906
4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol
CID 136704415
2,2-Difluoro-4,12-bis(2-iodophenoxy)-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 139251144

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline (CID 51350580) is 4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline is CCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCOCCOC)cc3)c3n2[B-](F)(F)[N+]2=C(/C=C/c4ccc(OC)cc4)C=C(/C=C/c4ccc(N(C)C)cc4)C2=C3c2ccc(I)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is WMXUFRXZYGPLSF-GSTZLSDWSA-N. The full InChI is InChI=1S/C59H59BF2IN3O5/c1-6-7-36-70-55-32-18-46(19-33-55)13-29-53-42-49(21-9-44-16-34-56(35-17-44)71-40-39-69-38-37-67-4)59-57(47-22-24-50(63)25-23-47)58-48(20-8-43-10-26-51(27-11-43)64(2)3)41-52(65(58)60(61,62)66(53)59)28-12-45-14-30-54(68-5)31-15-45/h8-35,41-42H,6-7,36-40H2,1-5H3/b20-8+,21-9+,28-12+,29-13+.
What are the key properties of 4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 1065.85 g/mol, XLogP of 13.54, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[12-[(E)-2-(4-butoxyphenyl)ethenyl]-2,2-difluoro-8-(4-iodophenyl)-10-[(E)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 51350580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).