2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol

C36H26F6N2O4S2 — CID 169490679

IUPAC2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESCc1sc(-c2ccc(N(CCO)CCO)cc2)cc1C1=C(c2c(C#Cc3ccc([N+](=O)[O-])cc3)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C36H26F6N2O4S2/c1-21-27(20-30(49-21)23-9-13-24(14-10-23)43(16-18-45)17-19-46)32-33(35(39,40)36(41,42)34(32,37)38)31-26-4-2-3-5-28(26)50-29(31)15-8-22-6-11-25(12-7-22)44(47)48/h2-7,9-14,20,45-46H,16-19H2,1H3
InChIKeyVCERNLLOUCLSCK-UHFFFAOYSA-N
MW728.74 g/mol
LogP8.87
Rot. Bonds9

About 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 169490679) has the molecular formula C36H26F6N2O4S2 and a molecular weight of 728.74 g/mol. Its IUPAC name is 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID169490679
Molecular FormulaC36H26F6N2O4S2
Molecular Weight728.74 g/mol
Exact Mass728.12
IUPAC Name2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESCc1sc(-c2ccc(N(CCO)CCO)cc2)cc1C1=C(c2c(C#Cc3ccc([N+](=O)[O-])cc3)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C36H26F6N2O4S2/c1-21-27(20-30(49-21)23-9-13-24(14-10-23)43(16-18-45)17-19-46)32-33(35(39,40)36(41,42)34(32,37)38)31-26-4-2-3-5-28(26)50-29(31)15-8-22-6-11-25(12-7-22)44(47)48/h2-7,9-14,20,45-46H,16-19H2,1H3
InChIKeyVCERNLLOUCLSCK-UHFFFAOYSA-N
XLogP8.87
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.74
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol (CID 169490679) is 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol is Cc1sc(-c2ccc(N(CCO)CCO)cc2)cc1C1=C(c2c(C#Cc3ccc([N+](=O)[O-])cc3)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is VCERNLLOUCLSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F6N2O4S2/c1-21-27(20-30(49-21)23-9-13-24(14-10-23)43(16-18-45)17-19-46)32-33(35(39,40)36(41,42)34(32,37)38)31-26-4-2-3-5-28(26)50-29(31)15-8-22-6-11-25(12-7-22)44(47)48/h2-7,9-14,20,45-46H,16-19H2,1H3.
What are the key properties of 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol?
2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 728.74 g/mol, XLogP of 8.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 169490679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).