7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C30H41NO — CID 172747551

About 7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 172747551) has the molecular formula C30H41NO and a molecular weight of 431.66 g/mol. Its IUPAC name is 7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

• Compound Name: 7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
• PubChem CID: 172747551
• Molecular Formula: C30H41NO
• Molecular Weight: 431.66 g/mol
• Exact Mass: 431.32
• IUPAC Name: 7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
• SMILES: CCC=C1C=C(C=Cc2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C(C)(C)C)=C1
• InChI: InChI=1S/C30H41NO/c1-9-10-21-17-23(32-26(20-21)28(2,3)4)12-11-22-18-24-27-25(19-22)30(7,8)14-16-31(27)15-13-29(24,5)6/h10-12,17-20H,9,13-16H2,1-8H3
• InChIKey: JXVJDYSSKSDYNM-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.66
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

The IUPAC name of 7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 172747551) is 7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

What is the SMILES notation for 7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

The canonical SMILES for 7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is CCC=C1C=C(C=Cc2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.

What is the InChIKey of 7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

The InChIKey is JXVJDYSSKSDYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO/c1-9-10-21-17-23(32-26(20-21)28(2,3)4)12-11-22-18-24-27-25(19-22)30(7,8)14-16-31(27)15-13-29(24,5)6/h10-12,17-20H,9,13-16H2,1-8H3.

What are the key properties of 7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 431.66 g/mol, XLogP of 8.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 172747551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).