3-[2-tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid

C64H68F6N2O6S — CID 135229274

About 3-[2-tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid

3-[2-tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid (PubChem CID 135229274) has the molecular formula C64H68F6N2O6S and a molecular weight of 1107.31 g/mol. Its IUPAC name is 3-[2-tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[2-tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid
• PubChem CID: 135229274
• Molecular Formula: C64H68F6N2O6S
• Molecular Weight: 1107.31 g/mol
• Exact Mass: 1106.47
• IUPAC Name: 3-[2-tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid
• SMILES: CCC(C)(Oc1cccc(C(C)(C)C)c1C#N)c1ccc(C(c2ccc(Oc3cccc(C(C)(CC)C(C)(C)C(C)(C)c4ccc(C(C)(C)C)c(C(=O)c5cccc(S(=O)(=O)O)c5)c4)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C64H68F6N2O6S/c1-15-60(13,59(11,12)58(9,10)44-32-35-51(57(6,7)8)47(37-44)55(73)40-20-17-21-46(36-40)79(74,75)76)52-23-19-24-53(49(52)39-72)77-45-33-30-43(31-34-45)62(63(65,66)67,64(68,69)70)42-28-26-41(27-29-42)61(14,16-2)78-54-25-18-22-50(48(54)38-71)56(3,4)5/h17-37H,15-16H2,1-14H3,(H,74,75,76)
• InChIKey: RUSKCXQFDIPHQV-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 137.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.31
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid?

The IUPAC name of 3-[2-tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid (CID 135229274) is 3-[2-tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid.

What is the SMILES notation for 3-[2-tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid?

The canonical SMILES for 3-[2-tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid is CCC(C)(Oc1cccc(C(C)(C)C)c1C#N)c1ccc(C(c2ccc(Oc3cccc(C(C)(CC)C(C)(C)C(C)(C)c4ccc(C(C)(C)C)c(C(=O)c5cccc(S(=O)(=O)O)c5)c4)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 3-[2-tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid?

The InChIKey is RUSKCXQFDIPHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H68F6N2O6S/c1-15-60(13,59(11,12)58(9,10)44-32-35-51(57(6,7)8)47(37-44)55(73)40-20-17-21-46(36-40)79(74,75)76)52-23-19-24-53(49(52)39-72)77-45-33-30-43(31-34-45)62(63(65,66)67,64(68,69)70)42-28-26-41(27-29-42)61(14,16-2)78-54-25-18-22-50(48(54)38-71)56(3,4)5/h17-37H,15-16H2,1-14H3,(H,74,75,76).

What are the key properties of 3-[2-tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid?

3-[2-tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid has a molecular weight of 1107.31 g/mol, XLogP of 17.08, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid is sourced from PubChem (CID 135229274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).