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

C44H39F3N4O2S — CID 86667546

IUPAC2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]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(OCc2ccccc2)c1
InChIInChI=1S/C44H39F3N4O2S/c1-3-5-25-51(26-6-4-2)36-19-17-33(41(27-36)52-31-32-13-9-7-10-14-32)18-20-37-21-22-38(54-37)23-24-40-39(30-50)42(34(28-48)29-49)53-43(40,44(45,46)47)35-15-11-8-12-16-35/h7-24,27H,3-6,25-26,31H2,1-2H3
InChIKeySXFGKYGUYHUANQ-UHFFFAOYSA-N
MW744.88 g/mol
LogP11.53
Rot. Bonds15

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

2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667546) has the molecular formula C44H39F3N4O2S and a molecular weight of 744.88 g/mol. Its IUPAC name is 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]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-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID86667546
Molecular FormulaC44H39F3N4O2S
Molecular Weight744.88 g/mol
Exact Mass744.27
IUPAC Name2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]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(OCc2ccccc2)c1
InChIInChI=1S/C44H39F3N4O2S/c1-3-5-25-51(26-6-4-2)36-19-17-33(41(27-36)52-31-32-13-9-7-10-14-32)18-20-37-21-22-38(54-37)23-24-40-39(30-50)42(34(28-48)29-49)53-43(40,44(45,46)47)35-15-11-8-12-16-35/h7-24,27H,3-6,25-26,31H2,1-2H3
InChIKeySXFGKYGUYHUANQ-UHFFFAOYSA-N
XLogP11.53
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.88
LogP ≤ 511.53
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-phenylmethoxyphenyl]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-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667546) is 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]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-phenylmethoxyphenyl]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-phenylmethoxyphenyl]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(OCc2ccccc2)c1.
What is the InChIKey of 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is SXFGKYGUYHUANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39F3N4O2S/c1-3-5-25-51(26-6-4-2)36-19-17-33(41(27-36)52-31-32-13-9-7-10-14-32)18-20-37-21-22-38(54-37)23-24-40-39(30-50)42(34(28-48)29-49)53-43(40,44(45,46)47)35-15-11-8-12-16-35/h7-24,27H,3-6,25-26,31H2,1-2H3.
What are the key properties of 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 744.88 g/mol, XLogP of 11.53, 15 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-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).