2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C40H37F3N4O2S — CID 86667582

IUPAC2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C=CC=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(OC)c1
InChIInChI=1S/C40H37F3N4O2S/c1-4-6-23-47(24-7-5-2)32-18-17-29(37(25-32)48-3)13-11-12-16-33-19-20-34(50-33)21-22-36-35(28-46)38(30(26-44)27-45)49-39(36,40(41,42)43)31-14-9-8-10-15-31/h8-22,25H,4-7,23-24H2,1-3H3
InChIKeyHZOLDTPPHMDKAF-UHFFFAOYSA-N
MW694.82 g/mol
LogP10.51
Rot. Bonds14

About 2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667582) has the molecular formula C40H37F3N4O2S and a molecular weight of 694.82 g/mol. Its IUPAC name is 2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID86667582
Molecular FormulaC40H37F3N4O2S
Molecular Weight694.82 g/mol
Exact Mass694.26
IUPAC Name2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C=CC=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(OC)c1
InChIInChI=1S/C40H37F3N4O2S/c1-4-6-23-47(24-7-5-2)32-18-17-29(37(25-32)48-3)13-11-12-16-33-19-20-34(50-33)21-22-36-35(28-46)38(30(26-44)27-45)49-39(36,40(41,42)43)31-14-9-8-10-15-31/h8-22,25H,4-7,23-24H2,1-3H3
InChIKeyHZOLDTPPHMDKAF-UHFFFAOYSA-N
XLogP10.51
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.82
LogP ≤ 510.51
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667582) is 2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(C=CC=Cc2ccc(C=CC3=C(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-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is HZOLDTPPHMDKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F3N4O2S/c1-4-6-23-47(24-7-5-2)32-18-17-29(37(25-32)48-3)13-11-12-16-33-19-20-34(50-33)21-22-36-35(28-46)38(30(26-44)27-45)49-39(36,40(41,42)43)31-14-9-8-10-15-31/h8-22,25H,4-7,23-24H2,1-3H3.
What are the key properties of 2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 694.82 g/mol, XLogP of 10.51, 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-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).