5-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium

C52H37N4O+ — CID 123944529

About 5-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium

5-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium (PubChem CID 123944529) has the molecular formula C52H37N4O+ and a molecular weight of 733.90 g/mol. Its IUPAC name is 5-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium.

Molecular Properties

• Compound Name: 5-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium
• PubChem CID: 123944529
• Molecular Formula: C52H37N4O+
• Molecular Weight: 733.90 g/mol
• Exact Mass: 733.30
• IUPAC Name: 5-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium
• SMILES: CC[n+]1cccc2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc53)c3ccccc3-4)ccc(OC)c21
• InChI: InChI=1S/C52H37N4O/c1-3-56-30-14-21-42-37(28-29-47(57-2)48(42)56)35-24-26-40-38-19-10-12-22-43(38)52(45(40)31-35)44-23-13-11-20-39(44)41-27-25-36(32-46(41)52)51-54-49(33-15-6-4-7-16-33)53-50(55-51)34-17-8-5-9-18-34/h4-32H,3H2,1-2H3/q+1
• InChIKey: XDTGNKYZGALCMJ-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 51.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.90
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium?

The IUPAC name of 5-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium (CID 123944529) is 5-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium.

What is the SMILES notation for 5-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium?

The canonical SMILES for 5-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium is CC[n+]1cccc2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc53)c3ccccc3-4)ccc(OC)c21.

What is the InChIKey of 5-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium?

The InChIKey is XDTGNKYZGALCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N4O/c1-3-56-30-14-21-42-37(28-29-47(57-2)48(42)56)35-24-26-40-38-19-10-12-22-43(38)52(45(40)31-35)44-23-13-11-20-39(44)41-27-25-36(32-46(41)52)51-54-49(33-15-6-4-7-16-33)53-50(55-51)34-17-8-5-9-18-34/h4-32H,3H2,1-2H3/q+1.

What are the key properties of 5-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium?

5-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium has a molecular weight of 733.90 g/mol, XLogP of 11.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium is sourced from PubChem (CID 123944529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).