4-[[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)phenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C33H39NO — CID 102024253

About 4-[[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)phenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

4-[[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)phenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 102024253) has the molecular formula C33H39NO and a molecular weight of 465.68 g/mol. Its IUPAC name is 4-[[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)phenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 4-[[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)phenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
• PubChem CID: 102024253
• Molecular Formula: C33H39NO
• Molecular Weight: 465.68 g/mol
• Exact Mass: 465.30
• IUPAC Name: 4-[[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)phenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
• SMILES: CC(C)(C)C1=CC(=Cc2ccc(-c3cc4c5c(c3)CCCN5CCC4)cc2)C=C(C(C)(C)C)C1=O
• InChI: InChI=1S/C33H39NO/c1-32(2,3)28-18-23(19-29(31(28)35)33(4,5)6)17-22-11-13-24(14-12-22)27-20-25-9-7-15-34-16-8-10-26(21-27)30(25)34/h11-14,17-21H,7-10,15-16H2,1-6H3
• InChIKey: RBJJBUHQPMLRSE-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.68
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)phenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

The IUPAC name of 4-[[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)phenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 102024253) is 4-[[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)phenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

What is the SMILES notation for 4-[[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)phenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

The canonical SMILES for 4-[[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)phenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=Cc2ccc(-c3cc4c5c(c3)CCCN5CCC4)cc2)C=C(C(C)(C)C)C1=O.

What is the InChIKey of 4-[[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)phenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

The InChIKey is RBJJBUHQPMLRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO/c1-32(2,3)28-18-23(19-29(31(28)35)33(4,5)6)17-22-11-13-24(14-12-22)27-20-25-9-7-15-34-16-8-10-26(21-27)30(25)34/h11-14,17-21H,7-10,15-16H2,1-6H3.

What are the key properties of 4-[[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)phenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

4-[[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)phenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 465.68 g/mol, XLogP of 7.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)phenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 102024253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).