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

C60H72F2N4OS2 — CID 90128297

IUPACN-[4-[(E)-2-[5-[5,6-difluoro-2-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-4-[(E)-prop-1-enyl]aniline
SMILESC/C=C/c1ccc(N(c2ccc(/C=C/c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(CCCCCCCCCCCCCCCC)nc45)s3)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C60H72F2N4OS2/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-43-65-63-59-55(53-41-25-45(4)68-53)57(61)58(62)56(60(59)64-65)54-42-40-52(69-54)39-30-47-28-33-49(34-29-47)66(48-31-26-46(24-7-3)27-32-48)50-35-37-51(38-36-50)67-44-23-11-9-6-2/h7,24-42H,5-6,8-23,43-44H2,1-4H3/b24-7+,39-30+
InChIKeyODTUQFONYCJFMM-CCXPSUHBSA-N
MW967.39 g/mol
LogP19.59
Rot. Bonds29

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

N-[4-[(E)-2-[5-[5,6-difluoro-2-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-4-[(E)-prop-1-enyl]aniline (PubChem CID 90128297) has the molecular formula C60H72F2N4OS2 and a molecular weight of 967.39 g/mol. Its IUPAC name is N-[4-[(E)-2-[5-[5,6-difluoro-2-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-4-[(E)-prop-1-enyl]aniline.

Molecular Properties

Compound NameN-[4-[(E)-2-[5-[5,6-difluoro-2-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-4-[(E)-prop-1-enyl]aniline
PubChem CID90128297
Molecular FormulaC60H72F2N4OS2
Molecular Weight967.39 g/mol
Exact Mass966.51
IUPAC NameN-[4-[(E)-2-[5-[5,6-difluoro-2-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-4-[(E)-prop-1-enyl]aniline
SMILESC/C=C/c1ccc(N(c2ccc(/C=C/c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(CCCCCCCCCCCCCCCC)nc45)s3)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C60H72F2N4OS2/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-43-65-63-59-55(53-41-25-45(4)68-53)57(61)58(62)56(60(59)64-65)54-42-40-52(69-54)39-30-47-28-33-49(34-29-47)66(48-31-26-46(24-7-3)27-32-48)50-35-37-51(38-36-50)67-44-23-11-9-6-2/h7,24-42H,5-6,8-23,43-44H2,1-4H3/b24-7+,39-30+
InChIKeyODTUQFONYCJFMM-CCXPSUHBSA-N
XLogP19.59
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.39
LogP ≤ 519.59
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-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-4-[(E)-prop-1-enyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[5-[5,6-difluoro-2-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
The IUPAC name of N-[4-[(E)-2-[5-[5,6-difluoro-2-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-4-[(E)-prop-1-enyl]aniline (CID 90128297) is N-[4-[(E)-2-[5-[5,6-difluoro-2-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-4-[(E)-prop-1-enyl]aniline.
What is the SMILES notation for N-[4-[(E)-2-[5-[5,6-difluoro-2-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
The canonical SMILES for N-[4-[(E)-2-[5-[5,6-difluoro-2-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-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(CCCCCCCCCCCCCCCC)nc45)s3)cc2)c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of N-[4-[(E)-2-[5-[5,6-difluoro-2-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
The InChIKey is ODTUQFONYCJFMM-CCXPSUHBSA-N. The full InChI is InChI=1S/C60H72F2N4OS2/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-43-65-63-59-55(53-41-25-45(4)68-53)57(61)58(62)56(60(59)64-65)54-42-40-52(69-54)39-30-47-28-33-49(34-29-47)66(48-31-26-46(24-7-3)27-32-48)50-35-37-51(38-36-50)67-44-23-11-9-6-2/h7,24-42H,5-6,8-23,43-44H2,1-4H3/b24-7+,39-30+.
What are the key properties of N-[4-[(E)-2-[5-[5,6-difluoro-2-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
N-[4-[(E)-2-[5-[5,6-difluoro-2-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-4-[(E)-prop-1-enyl]aniline has a molecular weight of 967.39 g/mol, XLogP of 19.59, 29 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-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-4-[(E)-prop-1-enyl]aniline is sourced from PubChem (CID 90128297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).