2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile

C26H28N6O — CID 86638789

IUPAC2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile
SMILESCCCCCCCCn1cc(-c2ccc(C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)cc2)nn1
InChIInChI=1S/C26H28N6O/c1-4-5-6-7-8-9-14-32-18-23(30-31-32)19-10-12-20(13-11-19)24-22(17-29)25(21(15-27)16-28)33-26(24,2)3/h10-13,18H,4-9,14H2,1-3H3
InChIKeyPZBMSLCKQJKDEY-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.69
Rot. Bonds9

About 2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile

2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile (PubChem CID 86638789) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile
PubChem CID86638789
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile
SMILESCCCCCCCCn1cc(-c2ccc(C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)cc2)nn1
InChIInChI=1S/C26H28N6O/c1-4-5-6-7-8-9-14-32-18-23(30-31-32)19-10-12-20(13-11-19)24-22(17-29)25(21(15-27)16-28)33-26(24,2)3/h10-13,18H,4-9,14H2,1-3H3
InChIKeyPZBMSLCKQJKDEY-UHFFFAOYSA-N
XLogP5.69
TPSA111.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile (CID 86638789) is 2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile is CCCCCCCCn1cc(-c2ccc(C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)cc2)nn1.
What is the InChIKey of 2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile?
The InChIKey is PZBMSLCKQJKDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-4-5-6-7-8-9-14-32-18-23(30-31-32)19-10-12-20(13-11-19)24-22(17-29)25(21(15-27)16-28)33-26(24,2)3/h10-13,18H,4-9,14H2,1-3H3.
What are the key properties of 2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile?
2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile has a molecular weight of 440.55 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86638789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).