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

C40H40N4O2S — CID 88857320

IUPAC2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccccc3)s2)c(OC)c1
InChIInChI=1S/C40H40N4O2S/c1-5-7-24-44(25-8-6-2)33-20-18-30(38(26-33)45-4)19-21-35-23-22-34(47-35)16-12-13-17-37-36(29-43)39(31(27-41)28-42)46-40(37,3)32-14-10-9-11-15-32/h9-23,26H,5-8,24-25H2,1-4H3/b16-12+,17-13+,21-19+
InChIKeyCOHSMMRRERPLFB-WSCDGKGFSA-N
MW640.85 g/mol
LogP9.97
Rot. Bonds14

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

2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile (PubChem CID 88857320) has the molecular formula C40H40N4O2S and a molecular weight of 640.85 g/mol. Its IUPAC name is 2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
PubChem CID88857320
Molecular FormulaC40H40N4O2S
Molecular Weight640.85 g/mol
Exact Mass640.29
IUPAC Name2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccccc3)s2)c(OC)c1
InChIInChI=1S/C40H40N4O2S/c1-5-7-24-44(25-8-6-2)33-20-18-30(38(26-33)45-4)19-21-35-23-22-34(47-35)16-12-13-17-37-36(29-43)39(31(27-41)28-42)46-40(37,3)32-14-10-9-11-15-32/h9-23,26H,5-8,24-25H2,1-4H3/b16-12+,17-13+,21-19+
InChIKeyCOHSMMRRERPLFB-WSCDGKGFSA-N
XLogP9.97
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 59.97
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-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile (CID 88857320) is 2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccccc3)s2)c(OC)c1.
What is the InChIKey of 2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?
The InChIKey is COHSMMRRERPLFB-WSCDGKGFSA-N. The full InChI is InChI=1S/C40H40N4O2S/c1-5-7-24-44(25-8-6-2)33-20-18-30(38(26-33)45-4)19-21-35-23-22-34(47-35)16-12-13-17-37-36(29-43)39(31(27-41)28-42)46-40(37,3)32-14-10-9-11-15-32/h9-23,26H,5-8,24-25H2,1-4H3/b16-12+,17-13+,21-19+.
What are the key properties of 2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile has a molecular weight of 640.85 g/mol, XLogP of 9.97, 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-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 88857320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).