2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile

C39H39F3N4O3S — CID 102103645

IUPAC2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1cc(OC)c(/C=C/c2ccc(/C=C/C3C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(OC)c1
InChIInChI=1S/C39H39F3N4O3S/c1-5-7-20-46(21-8-6-2)29-22-35(47-3)32(36(23-29)48-4)18-16-30-14-15-31(50-30)17-19-34-33(26-45)37(27(24-43)25-44)49-38(34,39(40,41)42)28-12-10-9-11-13-28/h9-19,22-23,33-34H,5-8,20-21H2,1-4H3/b18-16+,19-17+
InChIKeyXHNBDPODUFACFO-YWNVXTCZSA-N
MW700.83 g/mol
LogP9.90
Rot. Bonds14

About 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile (PubChem CID 102103645) has the molecular formula C39H39F3N4O3S and a molecular weight of 700.83 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile
PubChem CID102103645
Molecular FormulaC39H39F3N4O3S
Molecular Weight700.83 g/mol
Exact Mass700.27
IUPAC Name2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1cc(OC)c(/C=C/c2ccc(/C=C/C3C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(OC)c1
InChIInChI=1S/C39H39F3N4O3S/c1-5-7-20-46(21-8-6-2)29-22-35(47-3)32(36(23-29)48-4)18-16-30-14-15-31(50-30)17-19-34-33(26-45)37(27(24-43)25-44)49-38(34,39(40,41)42)28-12-10-9-11-13-28/h9-19,22-23,33-34H,5-8,20-21H2,1-4H3/b18-16+,19-17+
InChIKeyXHNBDPODUFACFO-YWNVXTCZSA-N
XLogP9.90
TPSA102.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.83
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile (CID 102103645) is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile is CCCCN(CCCC)c1cc(OC)c(/C=C/c2ccc(/C=C/C3C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(OC)c1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile?
The InChIKey is XHNBDPODUFACFO-YWNVXTCZSA-N. The full InChI is InChI=1S/C39H39F3N4O3S/c1-5-7-20-46(21-8-6-2)29-22-35(47-3)32(36(23-29)48-4)18-16-30-14-15-31(50-30)17-19-34-33(26-45)37(27(24-43)25-44)49-38(34,39(40,41)42)28-12-10-9-11-13-28/h9-19,22-23,33-34H,5-8,20-21H2,1-4H3/b18-16+,19-17+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile has a molecular weight of 700.83 g/mol, XLogP of 9.90, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile is sourced from PubChem (CID 102103645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).