2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile

C26H25N3O — CID 76646179

IUPAC2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C=CC=C2C=Cc3ccccc3N2CC)OC(C(C)(C)C)=C1
InChIInChI=1S/C26H25N3O/c1-6-29-21(15-14-19-10-7-8-13-24(19)29)11-9-12-22-16-20(23(18-27)28-5)17-25(30-22)26(2,3)4/h7-17H,6H2,1-4H3
InChIKeySBZPBWALDAKZDO-UHFFFAOYSA-N
MW395.51 g/mol
LogP6.52
Rot. Bonds3

About 2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile

2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 76646179) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID76646179
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C=CC=C2C=Cc3ccccc3N2CC)OC(C(C)(C)C)=C1
InChIInChI=1S/C26H25N3O/c1-6-29-21(15-14-19-10-7-8-13-24(19)29)11-9-12-22-16-20(23(18-27)28-5)17-25(30-22)26(2,3)4/h7-17H,6H2,1-4H3
InChIKeySBZPBWALDAKZDO-UHFFFAOYSA-N
XLogP6.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile (CID 76646179) is 2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(C=CC=C2C=Cc3ccccc3N2CC)OC(C(C)(C)C)=C1.
What is the InChIKey of 2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is SBZPBWALDAKZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c1-6-29-21(15-14-19-10-7-8-13-24(19)29)11-9-12-22-16-20(23(18-27)28-5)17-25(30-22)26(2,3)4/h7-17H,6H2,1-4H3.
What are the key properties of 2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 395.51 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 76646179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).