2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile

C21H18N4 — CID 20782847

IUPAC2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C(C=C1C=CN(CCCC)C=C1)=c1ccc(=C(C#N)C#N)cc1
InChIInChI=1S/C21H18N4/c1-3-4-11-25-12-9-17(10-13-25)14-21(24-2)19-7-5-18(6-8-19)20(15-22)16-23/h5-10,12-14H,3-4,11H2,1H3
InChIKeyVWMBSDLYAGQJJF-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.98
Rot. Bonds4

About 2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 20782847) has the molecular formula C21H18N4 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID20782847
Molecular FormulaC21H18N4
Molecular Weight326.40 g/mol
Exact Mass326.15
IUPAC Name2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C(C=C1C=CN(CCCC)C=C1)=c1ccc(=C(C#N)C#N)cc1
InChIInChI=1S/C21H18N4/c1-3-4-11-25-12-9-17(10-13-25)14-21(24-2)19-7-5-18(6-8-19)20(15-22)16-23/h5-10,12-14H,3-4,11H2,1H3
InChIKeyVWMBSDLYAGQJJF-UHFFFAOYSA-N
XLogP2.98
TPSA55.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 20782847) is 2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is [C-]#[N+]C(C=C1C=CN(CCCC)C=C1)=c1ccc(=C(C#N)C#N)cc1.
What is the InChIKey of 2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is VWMBSDLYAGQJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4/c1-3-4-11-25-12-9-17(10-13-25)14-21(24-2)19-7-5-18(6-8-19)20(15-22)16-23/h5-10,12-14H,3-4,11H2,1H3.
What are the key properties of 2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 326.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 20782847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).