4-(3,5-ditert-butylbenzoyl)oxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate

C106H74F18N6O18 — CID 122551837

About 4-(3,5-ditert-butylbenzoyl)oxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate

4-(3,5-ditert-butylbenzoyl)oxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate (PubChem CID 122551837) has the molecular formula C106H74F18N6O18 and a molecular weight of 2061.75 g/mol. Its IUPAC name is 4-(3,5-ditert-butylbenzoyl)oxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate.

Molecular Properties

• Compound Name: 4-(3,5-ditert-butylbenzoyl)oxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
• PubChem CID: 122551837
• Molecular Formula: C106H74F18N6O18
• Molecular Weight: 2061.75 g/mol
• Exact Mass: 2060.48
• IUPAC Name: 4-(3,5-ditert-butylbenzoyl)oxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
• SMILES: Cc1cc(C(=O)OCCCCOC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4c(C)cc(C)c(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(c8ccc(-c%10ccc(N%11C(=O)c%12ccc(C(c%13ccc%14c(c%13)C(=O)N(C)C%14=O)(C(F)(F)F)C(F)(F)F)cc%12C%11=O)c(O)c%10)cc8O)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)c4C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
• InChI: InChI=1S/C106H74F18N6O18/c1-47-32-53(94(145)147-30-12-13-31-148-95(146)54-35-61(96(5,6)7)40-62(36-54)97(8,9)10)37-63(33-47)126-84(135)65-23-17-56(42-71(65)89(126)140)99(103(113,114)115,104(116,117)118)59-20-26-68-74(45-59)92(143)129(87(68)138)80-48(2)34-49(3)81(50(80)4)130-88(139)69-27-21-60(46-75(69)93(130)144)100(105(119,120)121,106(122,123)124)58-19-25-67-73(44-58)91(142)128(86(67)137)77-29-15-52(39-79(77)132)51-14-28-76(78(131)38-51)127-85(136)66-24-18-57(43-72(66)90(127)141)98(101(107,108)109,102(110,111)112)55-16-22-64-70(41-55)83(134)125(11)82(64)133/h14-29,32-46,131-132H,12-13,30-31H2,1-11H3
• InChIKey: WFVQMUDNCHSUOG-UHFFFAOYSA-N
• XLogP: 21.85
• TPSA: 317.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2061.75
LogP ≤ 5	21.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butylbenzoyl)oxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?

The IUPAC name of 4-(3,5-ditert-butylbenzoyl)oxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate (CID 122551837) is 4-(3,5-ditert-butylbenzoyl)oxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate.

What is the SMILES notation for 4-(3,5-ditert-butylbenzoyl)oxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?

The canonical SMILES for 4-(3,5-ditert-butylbenzoyl)oxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate is Cc1cc(C(=O)OCCCCOC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4c(C)cc(C)c(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(c8ccc(-c%10ccc(N%11C(=O)c%12ccc(C(c%13ccc%14c(c%13)C(=O)N(C)C%14=O)(C(F)(F)F)C(F)(F)F)cc%12C%11=O)c(O)c%10)cc8O)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)c4C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.

What is the InChIKey of 4-(3,5-ditert-butylbenzoyl)oxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?

The InChIKey is WFVQMUDNCHSUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H74F18N6O18/c1-47-32-53(94(145)147-30-12-13-31-148-95(146)54-35-61(96(5,6)7)40-62(36-54)97(8,9)10)37-63(33-47)126-84(135)65-23-17-56(42-71(65)89(126)140)99(103(113,114)115,104(116,117)118)59-20-26-68-74(45-59)92(143)129(87(68)138)80-48(2)34-49(3)81(50(80)4)130-88(139)69-27-21-60(46-75(69)93(130)144)100(105(119,120)121,106(122,123)124)58-19-25-67-73(44-58)91(142)128(86(67)137)77-29-15-52(39-79(77)132)51-14-28-76(78(131)38-51)127-85(136)66-24-18-57(43-72(66)90(127)141)98(101(107,108)109,102(110,111)112)55-16-22-64-70(41-55)83(134)125(11)82(64)133/h14-29,32-46,131-132H,12-13,30-31H2,1-11H3.

What are the key properties of 4-(3,5-ditert-butylbenzoyl)oxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?

4-(3,5-ditert-butylbenzoyl)oxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate has a molecular weight of 2061.75 g/mol, XLogP of 21.85, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-ditert-butylbenzoyl)oxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate is sourced from PubChem (CID 122551837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).