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

C54H60F2N4OS2 — CID 90128290

IUPACN-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-4-[(E)-prop-1-enyl]aniline
SMILESC/C=C/c1ccc(N(c2ccc(/C=C/c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(CCCCCCCC)nc45)s3)cc2)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C54H60F2N4OS2/c1-5-8-10-12-14-16-37-59-57-53-49(47-35-19-39(4)62-47)51(55)52(56)50(54(53)58-59)48-36-34-46(63-48)33-24-41-22-27-43(28-23-41)60(42-25-20-40(18-7-3)21-26-42)44-29-31-45(32-30-44)61-38-17-15-13-11-9-6-2/h7,18-36H,5-6,8-17,37-38H2,1-4H3/b18-7+,33-24+
InChIKeyYFIPVODXRWAPHK-RKSROADASA-N
MW883.23 g/mol
LogP17.25
Rot. Bonds23

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

N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-4-[(E)-prop-1-enyl]aniline (PubChem CID 90128290) has the molecular formula C54H60F2N4OS2 and a molecular weight of 883.23 g/mol. Its IUPAC name is N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-4-[(E)-prop-1-enyl]aniline.

Molecular Properties

Compound NameN-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-4-[(E)-prop-1-enyl]aniline
PubChem CID90128290
Molecular FormulaC54H60F2N4OS2
Molecular Weight883.23 g/mol
Exact Mass882.42
IUPAC NameN-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-4-[(E)-prop-1-enyl]aniline
SMILESC/C=C/c1ccc(N(c2ccc(/C=C/c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(CCCCCCCC)nc45)s3)cc2)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C54H60F2N4OS2/c1-5-8-10-12-14-16-37-59-57-53-49(47-35-19-39(4)62-47)51(55)52(56)50(54(53)58-59)48-36-34-46(63-48)33-24-41-22-27-43(28-23-41)60(42-25-20-40(18-7-3)21-26-42)44-29-31-45(32-30-44)61-38-17-15-13-11-9-6-2/h7,18-36H,5-6,8-17,37-38H2,1-4H3/b18-7+,33-24+
InChIKeyYFIPVODXRWAPHK-RKSROADASA-N
XLogP17.25
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.23
LogP ≤ 517.25
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-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-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-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
The IUPAC name of N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-4-[(E)-prop-1-enyl]aniline (CID 90128290) is N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-4-[(E)-prop-1-enyl]aniline.
What is the SMILES notation for N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
The canonical SMILES for N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-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(CCCCCCCC)nc45)s3)cc2)c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
The InChIKey is YFIPVODXRWAPHK-RKSROADASA-N. The full InChI is InChI=1S/C54H60F2N4OS2/c1-5-8-10-12-14-16-37-59-57-53-49(47-35-19-39(4)62-47)51(55)52(56)50(54(53)58-59)48-36-34-46(63-48)33-24-41-22-27-43(28-23-41)60(42-25-20-40(18-7-3)21-26-42)44-29-31-45(32-30-44)61-38-17-15-13-11-9-6-2/h7,18-36H,5-6,8-17,37-38H2,1-4H3/b18-7+,33-24+.
What are the key properties of N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-4-[(E)-prop-1-enyl]aniline?
N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-4-[(E)-prop-1-enyl]aniline has a molecular weight of 883.23 g/mol, XLogP of 17.25, 23 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-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-4-[(E)-prop-1-enyl]aniline is sourced from PubChem (CID 90128290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).