2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile

C20H14N4 — CID 153023687

IUPAC2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile
SMILESCC(C)(C)C=C1C(=C(C#N)C#N)c2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C20H14N4/c1-20(2,3)8-17-18(13(9-21)10-22)15-6-4-5-7-16(15)19(17)14(11-23)12-24/h4-8H,1-3H3
InChIKeyVCKXTDGNIUKZNQ-UHFFFAOYSA-N
MW310.36 g/mol
LogP4.27
Rot. Bonds

About 2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile

2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile (PubChem CID 153023687) has the molecular formula C20H14N4 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile
PubChem CID153023687
Molecular FormulaC20H14N4
Molecular Weight310.36 g/mol
Exact Mass310.12
IUPAC Name2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile
SMILESCC(C)(C)C=C1C(=C(C#N)C#N)c2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C20H14N4/c1-20(2,3)8-17-18(13(9-21)10-22)15-6-4-5-7-16(15)19(17)14(11-23)12-24/h4-8H,1-3H3
InChIKeyVCKXTDGNIUKZNQ-UHFFFAOYSA-N
XLogP4.27
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', '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-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile (CID 153023687) is 2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile is CC(C)(C)C=C1C(=C(C#N)C#N)c2ccccc2C1=C(C#N)C#N.
What is the InChIKey of 2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile?
The InChIKey is VCKXTDGNIUKZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4/c1-20(2,3)8-17-18(13(9-21)10-22)15-6-4-5-7-16(15)19(17)14(11-23)12-24/h4-8H,1-3H3.
What are the key properties of 2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile?
2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile has a molecular weight of 310.36 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 153023687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).