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

C39H37F3N4O2S — CID 86667545

IUPAC2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)c(OCc2ccccc2)c1
InChIInChI=1S/C39H37F3N4O2S/c1-4-6-21-46(22-7-5-2)31-15-13-29(36(23-31)47-27-28-11-9-8-10-12-28)14-16-32-17-18-33(49-32)19-20-35-34(26-45)37(30(24-43)25-44)48-38(35,3)39(40,41)42/h8-20,23H,4-7,21-22,27H2,1-3H3
InChIKeyPTAVHQXMCAZLLP-UHFFFAOYSA-N
MW682.81 g/mol
LogP10.39
Rot. Bonds14

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

2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667545) has the molecular formula C39H37F3N4O2S and a molecular weight of 682.81 g/mol. Its IUPAC name is 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID86667545
Molecular FormulaC39H37F3N4O2S
Molecular Weight682.81 g/mol
Exact Mass682.26
IUPAC Name2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)c(OCc2ccccc2)c1
InChIInChI=1S/C39H37F3N4O2S/c1-4-6-21-46(22-7-5-2)31-15-13-29(36(23-31)47-27-28-11-9-8-10-12-28)14-16-32-17-18-33(49-32)19-20-35-34(26-45)37(30(24-43)25-44)48-38(35,3)39(40,41)42/h8-20,23H,4-7,21-22,27H2,1-3H3
InChIKeyPTAVHQXMCAZLLP-UHFFFAOYSA-N
XLogP10.39
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 510.39
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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667545) is 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is PTAVHQXMCAZLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F3N4O2S/c1-4-6-21-46(22-7-5-2)31-15-13-29(36(23-31)47-27-28-11-9-8-10-12-28)14-16-32-17-18-33(49-32)19-20-35-34(26-45)37(30(24-43)25-44)48-38(35,3)39(40,41)42/h8-20,23H,4-7,21-22,27H2,1-3H3.
What are the key properties of 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 682.81 g/mol, XLogP of 10.39, 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-[2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).