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

C35H35F3N4O2S — CID 86667581

IUPAC2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C=CC=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)c(OC)c1
InChIInChI=1S/C35H35F3N4O2S/c1-5-7-19-42(20-8-6-2)27-14-13-25(32(21-27)43-4)11-9-10-12-28-15-16-29(45-28)17-18-31-30(24-41)33(26(22-39)23-40)44-34(31,3)35(36,37)38/h9-18,21H,5-8,19-20H2,1-4H3
InChIKeyCLRKJMBLGUNVJF-UHFFFAOYSA-N
MW632.75 g/mol
LogP9.38
Rot. Bonds13

About 2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667581) has the molecular formula C35H35F3N4O2S and a molecular weight of 632.75 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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID86667581
Molecular FormulaC35H35F3N4O2S
Molecular Weight632.75 g/mol
Exact Mass632.24
IUPAC Name2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C=CC=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)c(OC)c1
InChIInChI=1S/C35H35F3N4O2S/c1-5-7-19-42(20-8-6-2)27-14-13-25(32(21-27)43-4)11-9-10-12-28-15-16-29(45-28)17-18-31-30(24-41)33(26(22-39)23-40)44-34(31,3)35(36,37)38/h9-18,21H,5-8,19-20H2,1-4H3
InChIKeyCLRKJMBLGUNVJF-UHFFFAOYSA-N
XLogP9.38
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 59.38
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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667581) is 2-[3-cyano-4-[2-[5-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-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-methyl-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-methyl-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(C)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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is CLRKJMBLGUNVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O2S/c1-5-7-19-42(20-8-6-2)27-14-13-25(32(21-27)43-4)11-9-10-12-28-15-16-29(45-28)17-18-31-30(24-41)33(26(22-39)23-40)44-34(31,3)35(36,37)38/h9-18,21H,5-8,19-20H2,1-4H3.
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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 632.75 g/mol, XLogP of 9.38, 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-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).