2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C36H37F3N4O2S — CID 88857406

IUPAC2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESC=C(C)COc1cc(N(CCCC)CCCC)ccc1/C=C/c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C(F)(F)F)s1
InChIInChI=1S/C36H37F3N4O2S/c1-6-8-18-43(19-9-7-2)28-12-10-26(33(20-28)44-24-25(3)4)11-13-29-14-15-30(46-29)16-17-32-31(23-42)34(27(21-40)22-41)45-35(32,5)36(37,38)39/h10-17,20H,3,6-9,18-19,24H2,1-2,4-5H3/b13-11+,17-16+
InChIKeyXTYROXKASQJRND-OJWGMWDRSA-N
MW646.78 g/mol
LogP9.77
Rot. Bonds14

About 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 88857406) has the molecular formula C36H37F3N4O2S and a molecular weight of 646.78 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID88857406
Molecular FormulaC36H37F3N4O2S
Molecular Weight646.78 g/mol
Exact Mass646.26
IUPAC Name2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESC=C(C)COc1cc(N(CCCC)CCCC)ccc1/C=C/c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C(F)(F)F)s1
InChIInChI=1S/C36H37F3N4O2S/c1-6-8-18-43(19-9-7-2)28-12-10-26(33(20-28)44-24-25(3)4)11-13-29-14-15-30(46-29)16-17-32-31(23-42)34(27(21-40)22-41)45-35(32,5)36(37,38)39/h10-17,20H,3,6-9,18-19,24H2,1-2,4-5H3/b13-11+,17-16+
InChIKeyXTYROXKASQJRND-OJWGMWDRSA-N
XLogP9.77
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.78
LogP ≤ 59.77
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 88857406) is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is C=C(C)COc1cc(N(CCCC)CCCC)ccc1/C=C/c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C(F)(F)F)s1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is XTYROXKASQJRND-OJWGMWDRSA-N. The full InChI is InChI=1S/C36H37F3N4O2S/c1-6-8-18-43(19-9-7-2)28-12-10-26(33(20-28)44-24-25(3)4)11-13-29-14-15-30(46-29)16-17-32-31(23-42)34(27(21-40)22-41)45-35(32,5)36(37,38)39/h10-17,20H,3,6-9,18-19,24H2,1-2,4-5H3/b13-11+,17-16+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 646.78 g/mol, XLogP of 9.77, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 88857406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).