2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C36H27F3N4O2S — CID 86667562

IUPAC2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCOc1c(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)cc2c3c1CCCN3CCC2
InChIInChI=1S/C36H27F3N4O2S/c1-44-33-24(19-23-7-5-17-43-18-6-10-29(33)32(23)43)11-12-27-13-14-28(46-27)15-16-31-30(22-42)34(25(20-40)21-41)45-35(31,36(37,38)39)26-8-3-2-4-9-26/h2-4,8-9,11-16,19H,5-7,10,17-18H2,1H3
InChIKeyYODUOSWKWGDHHU-UHFFFAOYSA-N
MW636.70 g/mol
LogP8.25
Rot. Bonds6

About 2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667562) has the molecular formula C36H27F3N4O2S and a molecular weight of 636.70 g/mol. Its IUPAC name is 2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID86667562
Molecular FormulaC36H27F3N4O2S
Molecular Weight636.70 g/mol
Exact Mass636.18
IUPAC Name2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCOc1c(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)cc2c3c1CCCN3CCC2
InChIInChI=1S/C36H27F3N4O2S/c1-44-33-24(19-23-7-5-17-43-18-6-10-29(33)32(23)43)11-12-27-13-14-28(46-27)15-16-31-30(22-42)34(25(20-40)21-41)45-35(31,36(37,38)39)26-8-3-2-4-9-26/h2-4,8-9,11-16,19H,5-7,10,17-18H2,1H3
InChIKeyYODUOSWKWGDHHU-UHFFFAOYSA-N
XLogP8.25
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 58.25
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'}

Analyze 2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-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-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667562) is 2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is COc1c(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)cc2c3c1CCCN3CCC2.
What is the InChIKey of 2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is YODUOSWKWGDHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F3N4O2S/c1-44-33-24(19-23-7-5-17-43-18-6-10-29(33)32(23)43)11-12-27-13-14-28(46-27)15-16-31-30(22-42)34(25(20-40)21-41)45-35(31,36(37,38)39)26-8-3-2-4-9-26/h2-4,8-9,11-16,19H,5-7,10,17-18H2,1H3.
What are the key properties of 2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 636.70 g/mol, XLogP of 8.25, 6 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-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).