2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C41H41F3N4O2S — CID 163664984

IUPAC2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C3C=CC=CC3C)C(F)(F)F)s2)c(OC)c1
InChIInChI=1S/C41H41F3N4O2S/c1-5-7-23-48(24-8-6-2)32-19-17-30(38(25-32)49-4)18-20-34-22-21-33(51-34)14-10-12-16-37-35(28-47)39(31(26-45)27-46)50-40(37,41(42,43)44)36-15-11-9-13-29(36)3/h9-22,25,29,36H,5-8,23-24H2,1-4H3/b14-10+,16-12+,20-18+
InChIKeyIXPGTTFONIFEEE-XHLNPANRSA-N
MW710.87 g/mol
LogP10.73
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-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-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-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 163664984) has the molecular formula C41H41F3N4O2S and a molecular weight of 710.87 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-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-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-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID163664984
Molecular FormulaC41H41F3N4O2S
Molecular Weight710.87 g/mol
Exact Mass710.29
IUPAC Name2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C3C=CC=CC3C)C(F)(F)F)s2)c(OC)c1
InChIInChI=1S/C41H41F3N4O2S/c1-5-7-23-48(24-8-6-2)32-19-17-30(38(25-32)49-4)18-20-34-22-21-33(51-34)14-10-12-16-37-35(28-47)39(31(26-45)27-46)50-40(37,41(42,43)44)36-15-11-9-13-29(36)3/h9-22,25,29,36H,5-8,23-24H2,1-4H3/b14-10+,16-12+,20-18+
InChIKeyIXPGTTFONIFEEE-XHLNPANRSA-N
XLogP10.73
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.87
LogP ≤ 510.73
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'}

Analyze 2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile with MolForge

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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-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-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-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 163664984) is 2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-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-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-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-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-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(C3C=CC=CC3C)C(F)(F)F)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-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is IXPGTTFONIFEEE-XHLNPANRSA-N. The full InChI is InChI=1S/C41H41F3N4O2S/c1-5-7-23-48(24-8-6-2)32-19-17-30(38(25-32)49-4)18-20-34-22-21-33(51-34)14-10-12-16-37-35(28-47)39(31(26-45)27-46)50-40(37,41(42,43)44)36-15-11-9-13-29(36)3/h9-22,25,29,36H,5-8,23-24H2,1-4H3/b14-10+,16-12+,20-18+.
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-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-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-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 710.87 g/mol, XLogP of 10.73, 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-(6-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 163664984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).