2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole

C54H36F12N4O5 — CID 59171973

About 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole

2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole (PubChem CID 59171973) has the molecular formula C54H36F12N4O5 and a molecular weight of 1048.88 g/mol. Its IUPAC name is 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole
• PubChem CID: 59171973
• Molecular Formula: C54H36F12N4O5
• Molecular Weight: 1048.88 g/mol
• Exact Mass: 1048.25
• IUPAC Name: 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole
• SMILES: Cc1nc2cc(C(c3ccc4oc(-c5ccc(Oc6ccc(-c7nc8cc(C(c9ccc%10oc(C%11CCC(C)CC%11)nc%10c9)(C(F)(F)F)C(F)(F)F)ccc8o7)cc6)cc5)nc4c3)(C(F)(F)F)C(F)(F)F)ccc2o1
• InChI: InChI=1S/C54H36F12N4O5/c1-27-3-5-29(6-4-27)46-68-39-25-34(13-20-43(39)73-46)50(53(61,62)63,54(64,65)66)35-14-22-45-41(26-35)70-48(75-45)31-9-17-37(18-10-31)72-36-15-7-30(8-16-36)47-69-40-24-33(12-21-44(40)74-47)49(51(55,56)57,52(58,59)60)32-11-19-42-38(23-32)67-28(2)71-42/h7-27,29H,3-6H2,1-2H3
• InChIKey: JEIXNULMFCXYPZ-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 113.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.88
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole (CID 59171973) is 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole is Cc1nc2cc(C(c3ccc4oc(-c5ccc(Oc6ccc(-c7nc8cc(C(c9ccc%10oc(C%11CCC(C)CC%11)nc%10c9)(C(F)(F)F)C(F)(F)F)ccc8o7)cc6)cc5)nc4c3)(C(F)(F)F)C(F)(F)F)ccc2o1.

What is the InChIKey of 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole?

The InChIKey is JEIXNULMFCXYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36F12N4O5/c1-27-3-5-29(6-4-27)46-68-39-25-34(13-20-43(39)73-46)50(53(61,62)63,54(64,65)66)35-14-22-45-41(26-35)70-48(75-45)31-9-17-37(18-10-31)72-36-15-7-30(8-16-36)47-69-40-24-33(12-21-44(40)74-47)49(51(55,56)57,52(58,59)60)32-11-19-42-38(23-32)67-28(2)71-42/h7-27,29H,3-6H2,1-2H3.

What are the key properties of 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole?

2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole has a molecular weight of 1048.88 g/mol, XLogP of 16.80, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 59171973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).