4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline

C41H35F6NOS2 — CID 173113737

IUPAC4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline
SMILESCOc1ccc(C=Cc2ccc3sc(C)c(C4=C(c5c(C)sc(C=CC=Cc6ccc(N(C)C)cc6)c5C)C(F)(F)C(F)(F)C4(F)F)c3c2)cc1
InChIInChI=1S/C41H35F6NOS2/c1-24-33(10-8-7-9-27-13-18-30(19-14-27)48(4)5)50-25(2)35(24)37-38(40(44,45)41(46,47)39(37,42)43)36-26(3)51-34-22-17-29(23-32(34)36)12-11-28-15-20-31(49-6)21-16-28/h7-23H,1-6H3
InChIKeyQWCNUHDYRTVXAX-UHFFFAOYSA-N
MW735.86 g/mol
LogP12.69
Rot. Bonds9

About 4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline

4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline (PubChem CID 173113737) has the molecular formula C41H35F6NOS2 and a molecular weight of 735.86 g/mol. Its IUPAC name is 4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline
PubChem CID173113737
Molecular FormulaC41H35F6NOS2
Molecular Weight735.86 g/mol
Exact Mass735.21
IUPAC Name4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline
SMILESCOc1ccc(C=Cc2ccc3sc(C)c(C4=C(c5c(C)sc(C=CC=Cc6ccc(N(C)C)cc6)c5C)C(F)(F)C(F)(F)C4(F)F)c3c2)cc1
InChIInChI=1S/C41H35F6NOS2/c1-24-33(10-8-7-9-27-13-18-30(19-14-27)48(4)5)50-25(2)35(24)37-38(40(44,45)41(46,47)39(37,42)43)36-26(3)51-34-22-17-29(23-32(34)36)12-11-28-15-20-31(49-6)21-16-28/h7-23H,1-6H3
InChIKeyQWCNUHDYRTVXAX-UHFFFAOYSA-N
XLogP12.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.86
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline with MolForge

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Related Compounds

4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline
CID 25058325
1-[4-[[2-[4-(2-Pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]pyrrolidine
CID 44378289
3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
CID 23593338
2-[4-(N,N-dimethylamino)phenyl]-6-(2-fluoroethoxy)benzothiophene
CID 46947167
4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline
CID 46947168
N-(1-benzothiophen-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine
CID 69891226
6-ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine
CID 138651787
N-methyl-N-[4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine
CID 138652038
N,6-dimethyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine
CID 138652835
4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline
CID 140512673
4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline
CID 143286617
4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene
CID 159144401

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline (CID 173113737) is 4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline is COc1ccc(C=Cc2ccc3sc(C)c(C4=C(c5c(C)sc(C=CC=Cc6ccc(N(C)C)cc6)c5C)C(F)(F)C(F)(F)C4(F)F)c3c2)cc1.
What is the InChIKey of 4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline?
The InChIKey is QWCNUHDYRTVXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F6NOS2/c1-24-33(10-8-7-9-27-13-18-30(19-14-27)48(4)5)50-25(2)35(24)37-38(40(44,45)41(46,47)39(37,42)43)36-26(3)51-34-22-17-29(23-32(34)36)12-11-28-15-20-31(49-6)21-16-28/h7-23H,1-6H3.
What are the key properties of 4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline?
4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline has a molecular weight of 735.86 g/mol, XLogP of 12.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]buta-1,3-dienyl]-N,N-dimethylaniline is sourced from PubChem (CID 173113737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).