5-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2-[4-[3-[5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2,3-dimethylbutan-2-yl]-2-carboxyphenyl]benzoic acid

C77H58F18N4O8 — CID 130208610

About 5-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2-[4-[3-[5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2,3-dimethylbutan-2-yl]-2-carboxyphenyl]benzoic acid

5-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2-[4-[3-[5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2,3-dimethylbutan-2-yl]-2-carboxyphenyl]benzoic acid (PubChem CID 130208610) has the molecular formula C77H58F18N4O8 and a molecular weight of 1509.29 g/mol. Its IUPAC name is 5-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2-[4-[3-[5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2,3-dimethylbutan-2-yl]-2-carboxyphenyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2-[4-[3-[5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2,3-dimethylbutan-2-yl]-2-carboxyphenyl]benzoic acid
• PubChem CID: 130208610
• Molecular Formula: C77H58F18N4O8
• Molecular Weight: 1509.29 g/mol
• Exact Mass: 1508.40
• IUPAC Name: 5-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2-[4-[3-[5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2,3-dimethylbutan-2-yl]-2-carboxyphenyl]benzoic acid
• SMILES: CC(C)(C)c1ccc(C(c2ccc(-c3nc4cc(C(c5ccc6oc(C(C)(C)C(C)(C)c7ccc(-c8ccc(-c9nc%10cc(C(c%11ccc%12oc(C(C)(C)C)nc%12c%11)(C(F)(F)F)C(F)(F)F)ccc%10o9)cc8C(=O)O)c(C(=O)O)c7)nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C77H58F18N4O8/c1-65(2,3)39-16-18-41(19-17-39)69(72(78,79)80,73(81,82)83)40-14-11-37(12-15-40)59-96-51-33-43(21-27-55(51)104-59)71(76(90,91)92,77(93,94)95)46-24-30-58-54(36-46)99-64(107-58)68(9,10)67(7,8)42-20-26-48(50(32-42)62(102)103)47-25-13-38(31-49(47)61(100)101)60-97-52-34-44(22-28-56(52)105-60)70(74(84,85)86,75(87,88)89)45-23-29-57-53(35-45)98-63(106-57)66(4,5)6/h11-36H,1-10H3,(H,100,101)(H,102,103)
• InChIKey: FTICSYQHFUSJLD-UHFFFAOYSA-N
• XLogP: 22.73
• TPSA: 178.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1509.29
LogP ≤ 5	22.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2-[4-[3-[5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2,3-dimethylbutan-2-yl]-2-carboxyphenyl]benzoic acid?

The IUPAC name of 5-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2-[4-[3-[5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2,3-dimethylbutan-2-yl]-2-carboxyphenyl]benzoic acid (CID 130208610) is 5-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2-[4-[3-[5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2,3-dimethylbutan-2-yl]-2-carboxyphenyl]benzoic acid.

What is the SMILES notation for 5-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2-[4-[3-[5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2,3-dimethylbutan-2-yl]-2-carboxyphenyl]benzoic acid?

The canonical SMILES for 5-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2-[4-[3-[5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2,3-dimethylbutan-2-yl]-2-carboxyphenyl]benzoic acid is CC(C)(C)c1ccc(C(c2ccc(-c3nc4cc(C(c5ccc6oc(C(C)(C)C(C)(C)c7ccc(-c8ccc(-c9nc%10cc(C(c%11ccc%12oc(C(C)(C)C)nc%12c%11)(C(F)(F)F)C(F)(F)F)ccc%10o9)cc8C(=O)O)c(C(=O)O)c7)nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 5-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2-[4-[3-[5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2,3-dimethylbutan-2-yl]-2-carboxyphenyl]benzoic acid?

The InChIKey is FTICSYQHFUSJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H58F18N4O8/c1-65(2,3)39-16-18-41(19-17-39)69(72(78,79)80,73(81,82)83)40-14-11-37(12-15-40)59-96-51-33-43(21-27-55(51)104-59)71(76(90,91)92,77(93,94)95)46-24-30-58-54(36-46)99-64(107-58)68(9,10)67(7,8)42-20-26-48(50(32-42)62(102)103)47-25-13-38(31-49(47)61(100)101)60-97-52-34-44(22-28-56(52)105-60)70(74(84,85)86,75(87,88)89)45-23-29-57-53(35-45)98-63(106-57)66(4,5)6/h11-36H,1-10H3,(H,100,101)(H,102,103).

What are the key properties of 5-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2-[4-[3-[5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2,3-dimethylbutan-2-yl]-2-carboxyphenyl]benzoic acid?

5-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2-[4-[3-[5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2,3-dimethylbutan-2-yl]-2-carboxyphenyl]benzoic acid has a molecular weight of 1509.29 g/mol, XLogP of 22.73, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2-[4-[3-[5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-2,3-dimethylbutan-2-yl]-2-carboxyphenyl]benzoic acid is sourced from PubChem (CID 130208610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).