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

C59H70F2N4OS2 — CID 90128293

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

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

N-[4-[(E)-2-[5-[5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-icosoxyphenyl)-4-[(E)-prop-1-enyl]aniline (PubChem CID 90128293) 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-methyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-icosoxyphenyl)-4-[(E)-prop-1-enyl]aniline.

Molecular Properties

Compound NameN-[4-[(E)-2-[5-[5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-icosoxyphenyl)-4-[(E)-prop-1-enyl]aniline
PubChem CID90128293
Molecular FormulaC59H70F2N4OS2
Molecular Weight953.37 g/mol
Exact Mass952.50
IUPAC NameN-[4-[(E)-2-[5-[5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-icosoxyphenyl)-4-[(E)-prop-1-enyl]aniline
SMILESC/C=C/c1ccc(N(c2ccc(/C=C/c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(C)nc45)s3)cc2)c2ccc(OCCCCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C59H70F2N4OS2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43-66-50-37-35-49(36-38-50)65(47-31-26-45(24-6-2)27-32-47)48-33-28-46(29-34-48)30-39-51-40-42-53(68-51)55-57(61)56(60)54(52-41-25-44(3)67-52)58-59(55)63-64(4)62-58/h6,24-42H,5,7-23,43H2,1-4H3/b24-6+,39-30+
InChIKeySPZGYOAWTHXJOZ-HLUPLUBASA-N
XLogP19.11
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 ≤ 519.11
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-methyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-icosoxyphenyl)-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-methyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-icosoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
The IUPAC name of N-[4-[(E)-2-[5-[5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-icosoxyphenyl)-4-[(E)-prop-1-enyl]aniline (CID 90128293) is N-[4-[(E)-2-[5-[5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-icosoxyphenyl)-4-[(E)-prop-1-enyl]aniline.
What is the SMILES notation for N-[4-[(E)-2-[5-[5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-icosoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
The canonical SMILES for N-[4-[(E)-2-[5-[5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-icosoxyphenyl)-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(C)nc45)s3)cc2)c2ccc(OCCCCCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of N-[4-[(E)-2-[5-[5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-icosoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
The InChIKey is SPZGYOAWTHXJOZ-HLUPLUBASA-N. The full InChI is InChI=1S/C59H70F2N4OS2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43-66-50-37-35-49(36-38-50)65(47-31-26-45(24-6-2)27-32-47)48-33-28-46(29-34-48)30-39-51-40-42-53(68-51)55-57(61)56(60)54(52-41-25-44(3)67-52)58-59(55)63-64(4)62-58/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-methyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-icosoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
N-[4-[(E)-2-[5-[5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-icosoxyphenyl)-4-[(E)-prop-1-enyl]aniline has a molecular weight of 953.37 g/mol, XLogP of 19.11, 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-methyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-icosoxyphenyl)-4-[(E)-prop-1-enyl]aniline is sourced from PubChem (CID 90128293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).