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

C38H35F3N4O2S — CID 86667541

IUPAC2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(OC)c1
InChIInChI=1S/C38H35F3N4O2S/c1-4-6-21-45(22-7-5-2)30-15-13-27(35(23-30)46-3)14-16-31-17-18-32(48-31)19-20-34-33(26-44)36(28(24-42)25-43)47-37(34,38(39,40)41)29-11-9-8-10-12-29/h8-20,23H,4-7,21-22H2,1-3H3
InChIKeyRWYJFVFUAWXPJV-UHFFFAOYSA-N
MW668.79 g/mol
LogP9.96
Rot. Bonds13

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

2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667541) has the molecular formula C38H35F3N4O2S and a molecular weight of 668.79 g/mol. Its IUPAC name is 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID86667541
Molecular FormulaC38H35F3N4O2S
Molecular Weight668.79 g/mol
Exact Mass668.24
IUPAC Name2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(OC)c1
InChIInChI=1S/C38H35F3N4O2S/c1-4-6-21-45(22-7-5-2)30-15-13-27(35(23-30)46-3)14-16-31-17-18-32(48-31)19-20-34-33(26-44)36(28(24-42)25-43)47-37(34,38(39,40)41)29-11-9-8-10-12-29/h8-20,23H,4-7,21-22H2,1-3H3
InChIKeyRWYJFVFUAWXPJV-UHFFFAOYSA-N
XLogP9.96
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 59.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667541) is 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(C=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-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is RWYJFVFUAWXPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N4O2S/c1-4-6-21-45(22-7-5-2)30-15-13-27(35(23-30)46-3)14-16-31-17-18-32(48-31)19-20-34-33(26-44)36(28(24-42)25-43)47-37(34,38(39,40)41)29-11-9-8-10-12-29/h8-20,23H,4-7,21-22H2,1-3H3.
What are the key properties of 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 668.79 g/mol, XLogP of 9.96, 13 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-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).