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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C31H25F3N4O2S — CID 86667561

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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCOc1c(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)cc2c3c1CCCN3CCC2
InChIInChI=1S/C31H25F3N4O2S/c1-30(31(32,33)34)26(25(18-37)29(40-30)21(16-35)17-36)12-11-23-10-9-22(41-23)8-7-20-15-19-5-3-13-38-14-4-6-24(27(19)38)28(20)39-2/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyQRBBZHFGFCJZOM-UHFFFAOYSA-N
MW574.63 g/mol
LogP7.11
Rot. Bonds5

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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667561) has the molecular formula C31H25F3N4O2S and a molecular weight of 574.63 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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID86667561
Molecular FormulaC31H25F3N4O2S
Molecular Weight574.63 g/mol
Exact Mass574.17
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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCOc1c(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)cc2c3c1CCCN3CCC2
InChIInChI=1S/C31H25F3N4O2S/c1-30(31(32,33)34)26(25(18-37)29(40-30)21(16-35)17-36)12-11-23-10-9-22(41-23)8-7-20-15-19-5-3-13-38-14-4-6-24(27(19)38)28(20)39-2/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyQRBBZHFGFCJZOM-UHFFFAOYSA-N
XLogP7.11
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 57.11
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'}

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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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667561) 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-methyl-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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is COc1c(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is QRBBZHFGFCJZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N4O2S/c1-30(31(32,33)34)26(25(18-37)29(40-30)21(16-35)17-36)12-11-23-10-9-22(41-23)8-7-20-15-19-5-3-13-38-14-4-6-24(27(19)38)28(20)39-2/h7-12,15H,3-6,13-14H2,1-2H3.
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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 574.63 g/mol, XLogP of 7.11, 5 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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).