2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine

C59H43N3 — CID 166017987

About 2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine

2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine (PubChem CID 166017987) has the molecular formula C59H43N3 and a molecular weight of 794.01 g/mol. Its IUPAC name is 2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine
• PubChem CID: 166017987
• Molecular Formula: C59H43N3
• Molecular Weight: 794.01 g/mol
• Exact Mass: 793.35
• IUPAC Name: 2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc-5c46)cc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c3)n2)cc1
• InChI: InChI=1S/C59H43N3/c1-2-9-39(10-3-1)56-60-57(40-21-19-37(20-22-40)42-23-25-47-50-16-7-11-38-12-8-17-51(55(38)50)52(47)33-42)62-58(61-56)44-14-6-13-41(32-44)43-24-26-49-48-15-4-5-18-53(48)59(54(49)34-43)45-28-35-27-36(30-45)31-46(59)29-35/h1-26,32-36,45-46H,27-31H2
• InChIKey: FLAZOEDKWIWYSG-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.01
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine (CID 166017987) is 2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc-5c46)cc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c3)n2)cc1.

What is the InChIKey of 2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine?

The InChIKey is FLAZOEDKWIWYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43N3/c1-2-9-39(10-3-1)56-60-57(40-21-19-37(20-22-40)42-23-25-47-50-16-7-11-38-12-8-17-51(55(38)50)52(47)33-42)62-58(61-56)44-14-6-13-41(32-44)43-24-26-49-48-15-4-5-18-53(48)59(54(49)34-43)45-28-35-27-36(30-45)31-46(59)29-35/h1-26,32-36,45-46H,27-31H2.

What are the key properties of 2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine?

2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine has a molecular weight of 794.01 g/mol, XLogP of 14.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 166017987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).