1-(4-fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole

C66H48F4N12 — CID 44521573

About 1-(4-fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole

1-(4-fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole (PubChem CID 44521573) has the molecular formula C66H48F4N12 and a molecular weight of 1085.19 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole
• PubChem CID: 44521573
• Molecular Formula: C66H48F4N12
• Molecular Weight: 1085.19 g/mol
• Exact Mass: 1084.41
• IUPAC Name: 1-(4-fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole
• SMILES: Fc1ccc(-n2cc(-c3ccc(C45CC6(c7ccc(-c8cn(-c9ccc(F)cc9)nn8)cc7)CC(c7ccc(-c8cn(-c9ccc(F)cc9)nn8)cc7)(C4)CC(c4ccc(-c7cn(-c8ccc(F)cc8)nn7)cc4)(C5)C6)cc3)nn2)cc1
• InChI: InChI=1S/C66H48F4N12/c67-51-17-25-55(26-18-51)79-33-59(71-75-79)43-1-9-47(10-2-43)63-37-64(48-11-3-44(4-12-48)60-34-80(76-72-60)56-27-19-52(68)20-28-56)40-65(38-63,49-13-5-45(6-14-49)61-35-81(77-73-61)57-29-21-53(69)22-30-57)42-66(39-63,41-64)50-15-7-46(8-16-50)62-36-82(78-74-62)58-31-23-54(70)24-32-58/h1-36H,37-42H2
• InChIKey: MXMCDLJRFLSGLV-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 122.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.19
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole?

The IUPAC name of 1-(4-fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole (CID 44521573) is 1-(4-fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole.

What is the SMILES notation for 1-(4-fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole?

The canonical SMILES for 1-(4-fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole is Fc1ccc(-n2cc(-c3ccc(C45CC6(c7ccc(-c8cn(-c9ccc(F)cc9)nn8)cc7)CC(c7ccc(-c8cn(-c9ccc(F)cc9)nn8)cc7)(C4)CC(c4ccc(-c7cn(-c8ccc(F)cc8)nn7)cc4)(C5)C6)cc3)nn2)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole?

The InChIKey is MXMCDLJRFLSGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48F4N12/c67-51-17-25-55(26-18-51)79-33-59(71-75-79)43-1-9-47(10-2-43)63-37-64(48-11-3-44(4-12-48)60-34-80(76-72-60)56-27-19-52(68)20-28-56)40-65(38-63,49-13-5-45(6-14-49)61-35-81(77-73-61)57-29-21-53(69)22-30-57)42-66(39-63,41-64)50-15-7-46(8-16-50)62-36-82(78-74-62)58-31-23-54(70)24-32-58/h1-36H,37-42H2.

What are the key properties of 1-(4-fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole?

1-(4-fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole has a molecular weight of 1085.19 g/mol, XLogP of 13.67, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole is sourced from PubChem (CID 44521573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).