2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

C30H33N3O — CID 76724294

About 2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 76724294) has the molecular formula C30H33N3O and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: 2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 76724294
• Molecular Formula: C30H33N3O
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.26
• IUPAC Name: 2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C(C#N)=C1C=C(C=Cc2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(CCC=C)=C1
• InChI: InChI=1S/C30H33N3O/c1-7-8-9-23-18-22(27(20-31)32-6)19-24(34-23)11-10-21-16-25-28-26(17-21)30(4,5)13-15-33(28)14-12-29(25,2)3/h7,10-11,16-19H,1,8-9,12-15H2,2-5H3
• InChIKey: HXPVPFNZUSHFOI-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of 2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (CID 76724294) is 2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for 2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for 2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(C=Cc2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(CCC=C)=C1.

What is the InChIKey of 2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

The InChIKey is HXPVPFNZUSHFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O/c1-7-8-9-23-18-22(27(20-31)32-6)19-24(34-23)11-10-21-16-25-28-26(17-21)30(4,5)13-15-33(28)14-12-29(25,2)3/h7,10-11,16-19H,1,8-9,12-15H2,2-5H3.

What are the key properties of 2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 451.61 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 76724294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).