2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile

C24H18N2S — CID 22899756

IUPAC2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCc1ccc(C(=Cc2ccc(C=C(C#N)C#N)s2)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H18N2S/c1-17-3-7-20(8-4-17)24(21-9-5-18(2)6-10-21)14-23-12-11-22(27-23)13-19(15-25)16-26/h3-14H,1-2H3
InChIKeyJOJKYWBURITKLC-UHFFFAOYSA-N
MW366.49 g/mol
LogP6.38
Rot. Bonds4

About 2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 22899756) has the molecular formula C24H18N2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID22899756
Molecular FormulaC24H18N2S
Molecular Weight366.49 g/mol
Exact Mass366.12
IUPAC Name2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCc1ccc(C(=Cc2ccc(C=C(C#N)C#N)s2)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H18N2S/c1-17-3-7-20(8-4-17)24(21-9-5-18(2)6-10-21)14-23-12-11-22(27-23)13-19(15-25)16-26/h3-14H,1-2H3
InChIKeyJOJKYWBURITKLC-UHFFFAOYSA-N
XLogP6.38
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile (CID 22899756) is 2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile is Cc1ccc(C(=Cc2ccc(C=C(C#N)C#N)s2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is JOJKYWBURITKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2S/c1-17-3-7-20(8-4-17)24(21-9-5-18(2)6-10-21)14-23-12-11-22(27-23)13-19(15-25)16-26/h3-14H,1-2H3.
What are the key properties of 2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 366.49 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2,2-bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 22899756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).