N-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline

C59H70F2N4OS2 — CID 90128292

IUPACN-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline
SMILESC/C=C/c1ccc(N(c2ccc(/C=C/c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(CCCCCCCCCCCCCCCCCCCC)nc45)s3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C59H70F2N4OS2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43-64-62-58-54(52-41-25-44(3)67-52)56(60)57(61)55(59(58)63-64)53-42-40-51(68-53)39-30-46-28-33-48(34-29-46)65(49-35-37-50(66-4)38-36-49)47-31-26-45(24-6-2)27-32-47/h6,24-42H,5,7-23,43H2,1-4H3/b24-6+,39-30+
InChIKeyQVEANVJHPLYUME-HLUPLUBASA-N
MW953.37 g/mol
LogP19.20
Rot. Bonds28

About N-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline

N-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline (PubChem CID 90128292) has the molecular formula C59H70F2N4OS2 and a molecular weight of 953.37 g/mol. Its IUPAC name is N-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline.

Molecular Properties

Compound NameN-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline
PubChem CID90128292
Molecular FormulaC59H70F2N4OS2
Molecular Weight953.37 g/mol
Exact Mass952.50
IUPAC NameN-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline
SMILESC/C=C/c1ccc(N(c2ccc(/C=C/c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(CCCCCCCCCCCCCCCCCCCC)nc45)s3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C59H70F2N4OS2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43-64-62-58-54(52-41-25-44(3)67-52)56(60)57(61)55(59(58)63-64)53-42-40-51(68-53)39-30-46-28-33-48(34-29-46)65(49-35-37-50(66-4)38-36-49)47-31-26-45(24-6-2)27-32-47/h6,24-42H,5,7-23,43H2,1-4H3/b24-6+,39-30+
InChIKeyQVEANVJHPLYUME-HLUPLUBASA-N
XLogP19.20
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.37
LogP ≤ 519.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
The IUPAC name of N-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline (CID 90128292) is N-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline.
What is the SMILES notation for N-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
The canonical SMILES for N-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline is C/C=C/c1ccc(N(c2ccc(/C=C/c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(CCCCCCCCCCCCCCCCCCCC)nc45)s3)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
The InChIKey is QVEANVJHPLYUME-HLUPLUBASA-N. The full InChI is InChI=1S/C59H70F2N4OS2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43-64-62-58-54(52-41-25-44(3)67-52)56(60)57(61)55(59(58)63-64)53-42-40-51(68-53)39-30-46-28-33-48(34-29-46)65(49-35-37-50(66-4)38-36-49)47-31-26-45(24-6-2)27-32-47/h6,24-42H,5,7-23,43H2,1-4H3/b24-6+,39-30+.
What are the key properties of N-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
N-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline has a molecular weight of 953.37 g/mol, XLogP of 19.20, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline is sourced from PubChem (CID 90128292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).