2-[2-tert-butyl-6-[3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile

C31H39N3O — CID 72658589

About 2-[2-tert-butyl-6-[3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile

2-[2-tert-butyl-6-[3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 72658589) has the molecular formula C31H39N3O and a molecular weight of 469.67 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-[3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-6-[3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 72658589
• Molecular Formula: C31H39N3O
• Molecular Weight: 469.67 g/mol
• Exact Mass: 469.31
• IUPAC Name: 2-[2-tert-butyl-6-[3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C(C#N)=C1C=C(C=CC(=CC)C=C2C3=CC(C)(C)CCN3CCC2(C)C)OC(C(C)(C)C)=C1
• InChI: InChI=1S/C31H39N3O/c1-10-22(17-25-27-20-30(5,6)13-15-34(27)16-14-31(25,7)8)11-12-24-18-23(26(21-32)33-9)19-28(35-24)29(2,3)4/h10-12,17-20H,13-16H2,1-8H3
• InChIKey: JGUOZILUCCAWPA-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.67
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-[3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of 2-[2-tert-butyl-6-[3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile (CID 72658589) is 2-[2-tert-butyl-6-[3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for 2-[2-tert-butyl-6-[3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for 2-[2-tert-butyl-6-[3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(C=CC(=CC)C=C2C3=CC(C)(C)CCN3CCC2(C)C)OC(C(C)(C)C)=C1.

What is the InChIKey of 2-[2-tert-butyl-6-[3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

The InChIKey is JGUOZILUCCAWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O/c1-10-22(17-25-27-20-30(5,6)13-15-34(27)16-14-31(25,7)8)11-12-24-18-23(26(21-32)33-9)19-28(35-24)29(2,3)4/h10-12,17-20H,13-16H2,1-8H3.

What are the key properties of 2-[2-tert-butyl-6-[3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

2-[2-tert-butyl-6-[3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 469.67 g/mol, XLogP of 8.00, 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-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 72658589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).