2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C48H49F3N4O2SSi — CID 88548907

IUPAC2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C48H49F3N4O2SSi/c1-7-9-29-55(30-10-8-2)37-23-21-35(44(31-37)57-59(46(3,4)5,40-17-13-11-14-18-40)41-19-15-12-16-20-41)22-24-38-25-26-39(58-38)27-28-43-42(34-54)45(36(32-52)33-53)56-47(43,6)48(49,50)51/h11-28,31H,7-10,29-30H2,1-6H3/b24-22+,28-27+
InChIKeyGHUAHZITMSRBFS-OHZXXCSRSA-N
MW831.09 g/mol
LogP11.75
Rot. Bonds15

About 2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 88548907) has the molecular formula C48H49F3N4O2SSi and a molecular weight of 831.09 g/mol. Its IUPAC name is 2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID88548907
Molecular FormulaC48H49F3N4O2SSi
Molecular Weight831.09 g/mol
Exact Mass830.33
IUPAC Name2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C48H49F3N4O2SSi/c1-7-9-29-55(30-10-8-2)37-23-21-35(44(31-37)57-59(46(3,4)5,40-17-13-11-14-18-40)41-19-15-12-16-20-41)22-24-38-25-26-39(58-38)27-28-43-42(34-54)45(36(32-52)33-53)56-47(43,6)48(49,50)51/h11-28,31H,7-10,29-30H2,1-6H3/b24-22+,28-27+
InChIKeyGHUAHZITMSRBFS-OHZXXCSRSA-N
XLogP11.75
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.09
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 88548907) is 2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of 2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is GHUAHZITMSRBFS-OHZXXCSRSA-N. The full InChI is InChI=1S/C48H49F3N4O2SSi/c1-7-9-29-55(30-10-8-2)37-23-21-35(44(31-37)57-59(46(3,4)5,40-17-13-11-14-18-40)41-19-15-12-16-20-41)22-24-38-25-26-39(58-38)27-28-43-42(34-54)45(36(32-52)33-53)56-47(43,6)48(49,50)51/h11-28,31H,7-10,29-30H2,1-6H3/b24-22+,28-27+.
What are the key properties of 2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 831.09 g/mol, XLogP of 11.75, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 88548907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).