2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile

C34H26FN3OS2 — CID 156720722

IUPAC2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile
SMILESCc1cc2sc(/C=C/C3=C/C(=C/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(F)c4ccccc4)CC(C)(C)C3)cc2s1
InChIInChI=1S/C34H26FN3OS2/c1-22-14-30-31(40-22)16-27(41-30)13-12-24-15-23(17-33(2,3)18-24)8-7-11-29-28(21-38)32(25(19-36)20-37)39-34(29,35)26-9-5-4-6-10-26/h4-16H,17-18H2,1-3H3/b11-7+,13-12+,23-8-
InChIKeyRUPAPGCFDKANQI-VMRIVDCJSA-N
MW575.73 g/mol
LogP9.49
Rot. Bonds5

About 2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile (PubChem CID 156720722) has the molecular formula C34H26FN3OS2 and a molecular weight of 575.73 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile
PubChem CID156720722
Molecular FormulaC34H26FN3OS2
Molecular Weight575.73 g/mol
Exact Mass575.15
IUPAC Name2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile
SMILESCc1cc2sc(/C=C/C3=C/C(=C/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(F)c4ccccc4)CC(C)(C)C3)cc2s1
InChIInChI=1S/C34H26FN3OS2/c1-22-14-30-31(40-22)16-27(41-30)13-12-24-15-23(17-33(2,3)18-24)8-7-11-29-28(21-38)32(25(19-36)20-37)39-34(29,35)26-9-5-4-6-10-26/h4-16H,17-18H2,1-3H3/b11-7+,13-12+,23-8-
InChIKeyRUPAPGCFDKANQI-VMRIVDCJSA-N
XLogP9.49
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.73
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile (CID 156720722) is 2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile is Cc1cc2sc(/C=C/C3=C/C(=C/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(F)c4ccccc4)CC(C)(C)C3)cc2s1.
What is the InChIKey of 2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile?
The InChIKey is RUPAPGCFDKANQI-VMRIVDCJSA-N. The full InChI is InChI=1S/C34H26FN3OS2/c1-22-14-30-31(40-22)16-27(41-30)13-12-24-15-23(17-33(2,3)18-24)8-7-11-29-28(21-38)32(25(19-36)20-37)39-34(29,35)26-9-5-4-6-10-26/h4-16H,17-18H2,1-3H3/b11-7+,13-12+,23-8-.
What are the key properties of 2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile has a molecular weight of 575.73 g/mol, XLogP of 9.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E,3E)-3-[5,5-dimethyl-3-[(E)-2-(2-methylthieno[3,2-b]thiophen-5-yl)ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-5-fluoro-5-phenylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 156720722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).