2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C42H29F3N4O2S — CID 89187724

IUPAC2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCOc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C4=CCCC=C4)C(F)(F)F)s3)cc2)cc1
InChIInChI=1S/C42H29F3N4O2S/c1-50-35-19-17-34(18-20-35)49(32-10-6-3-7-11-32)33-15-12-29(13-16-33)14-21-36-22-23-37(52-36)24-25-39-38(28-48)40(30(26-46)27-47)51-41(39,42(43,44)45)31-8-4-2-5-9-31/h3-4,6-25H,2,5H2,1H3/b21-14+,25-24+
InChIKeyZPXYYGQFZHLSNB-JEBQXDLDSA-N
MW710.78 g/mol
LogP11.14
Rot. Bonds9

About 2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 89187724) has the molecular formula C42H29F3N4O2S and a molecular weight of 710.78 g/mol. Its IUPAC name is 2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID89187724
Molecular FormulaC42H29F3N4O2S
Molecular Weight710.78 g/mol
Exact Mass710.20
IUPAC Name2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCOc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C4=CCCC=C4)C(F)(F)F)s3)cc2)cc1
InChIInChI=1S/C42H29F3N4O2S/c1-50-35-19-17-34(18-20-35)49(32-10-6-3-7-11-32)33-15-12-29(13-16-33)14-21-36-22-23-37(52-36)24-25-39-38(28-48)40(30(26-46)27-47)51-41(39,42(43,44)45)31-8-4-2-5-9-31/h3-4,6-25H,2,5H2,1H3/b21-14+,25-24+
InChIKeyZPXYYGQFZHLSNB-JEBQXDLDSA-N
XLogP11.14
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.78
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 89187724) is 2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is COc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C4=CCCC=C4)C(F)(F)F)s3)cc2)cc1.
What is the InChIKey of 2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is ZPXYYGQFZHLSNB-JEBQXDLDSA-N. The full InChI is InChI=1S/C42H29F3N4O2S/c1-50-35-19-17-34(18-20-35)49(32-10-6-3-7-11-32)33-15-12-29(13-16-33)14-21-36-22-23-37(52-36)24-25-39-38(28-48)40(30(26-46)27-47)51-41(39,42(43,44)45)31-8-4-2-5-9-31/h3-4,6-25H,2,5H2,1H3/b21-14+,25-24+.
What are the key properties of 2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 710.78 g/mol, XLogP of 11.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 89187724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).