(E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile

C44H42F2N2O2S2 — CID 132936895

IUPAC(E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile
SMILESCCCCCCOc1cc(/C=C(\C#N)c2ccc(-c3ccc(F)cc3)s2)c(OCCCCCC)cc1/C=C(\C#N)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C44H42F2N2O2S2/c1-3-5-7-9-23-49-39-27-34(26-36(30-48)44-22-20-42(52-44)32-13-17-38(46)18-14-32)40(50-24-10-8-6-4-2)28-33(39)25-35(29-47)43-21-19-41(51-43)31-11-15-37(45)16-12-31/h11-22,25-28H,3-10,23-24H2,1-2H3/b35-25+,36-26+
InChIKeyIVDXJFGUVJANPJ-DKKRNIPZSA-N
MW732.96 g/mol
LogP13.47
Rot. Bonds18

About (E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile

(E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile (PubChem CID 132936895) has the molecular formula C44H42F2N2O2S2 and a molecular weight of 732.96 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile
PubChem CID132936895
Molecular FormulaC44H42F2N2O2S2
Molecular Weight732.96 g/mol
Exact Mass732.27
IUPAC Name(E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile
SMILESCCCCCCOc1cc(/C=C(\C#N)c2ccc(-c3ccc(F)cc3)s2)c(OCCCCCC)cc1/C=C(\C#N)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C44H42F2N2O2S2/c1-3-5-7-9-23-49-39-27-34(26-36(30-48)44-22-20-42(52-44)32-13-17-38(46)18-14-32)40(50-24-10-8-6-4-2)28-33(39)25-35(29-47)43-21-19-41(51-43)31-11-15-37(45)16-12-31/h11-22,25-28H,3-10,23-24H2,1-2H3/b35-25+,36-26+
InChIKeyIVDXJFGUVJANPJ-DKKRNIPZSA-N
XLogP13.47
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.96
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile (CID 132936895) is (E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile is CCCCCCOc1cc(/C=C(\C#N)c2ccc(-c3ccc(F)cc3)s2)c(OCCCCCC)cc1/C=C(\C#N)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of (E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile?
The InChIKey is IVDXJFGUVJANPJ-DKKRNIPZSA-N. The full InChI is InChI=1S/C44H42F2N2O2S2/c1-3-5-7-9-23-49-39-27-34(26-36(30-48)44-22-20-42(52-44)32-13-17-38(46)18-14-32)40(50-24-10-8-6-4-2)28-33(39)25-35(29-47)43-21-19-41(51-43)31-11-15-37(45)16-12-31/h11-22,25-28H,3-10,23-24H2,1-2H3/b35-25+,36-26+.
What are the key properties of (E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile?
(E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile has a molecular weight of 732.96 g/mol, XLogP of 13.47, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile is sourced from PubChem (CID 132936895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).