4-[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-methylbenzoyl]oxybutyl 3,5-dimethylbenzoate

C100H62F18N6O18 — CID 122608323

About 4-[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-methylbenzoyl]oxybutyl 3,5-dimethylbenzoate

4-[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-methylbenzoyl]oxybutyl 3,5-dimethylbenzoate (PubChem CID 122608323) has the molecular formula C100H62F18N6O18 and a molecular weight of 1977.58 g/mol. Its IUPAC name is 4-[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-methylbenzoyl]oxybutyl 3,5-dimethylbenzoate.

Molecular Properties

• Compound Name: 4-[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-methylbenzoyl]oxybutyl 3,5-dimethylbenzoate
• PubChem CID: 122608323
• Molecular Formula: C100H62F18N6O18
• Molecular Weight: 1977.58 g/mol
• Exact Mass: 1976.38
• IUPAC Name: 4-[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-methylbenzoyl]oxybutyl 3,5-dimethylbenzoate
• SMILES: Cc1cc(C)cc(C(=O)OCCCCOC(=O)c2cc(C)cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(c5c(C)cc(C)c(N7C(=O)c8ccc(C(c9ccc%10c(c9)C(=O)N(c9ccc(-c%11ccc(N%12C(=O)c%13ccc(C(c%14ccc%15c(c%14)C(=O)N(C)C%15=O)(C(F)(F)F)C(F)(F)F)cc%13C%12=O)c(O)c%11)cc9O)C%10=O)(C(F)(F)F)C(F)(F)F)cc8C7=O)c5C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)c1
• InChI: InChI=1S/C100H62F18N6O18/c1-43-28-44(2)30-51(29-43)90(139)141-26-8-9-27-142-91(140)52-31-45(3)32-59(34-52)120-80(129)61-19-13-54(38-67(61)85(120)134)93(97(107,108)109,98(110,111)112)57-16-22-64-70(41-57)88(137)123(83(64)132)76-46(4)33-47(5)77(48(76)6)124-84(133)65-23-17-58(42-71(65)89(124)138)94(99(113,114)115,100(116,117)118)56-15-21-63-69(40-56)87(136)122(82(63)131)73-25-11-50(36-75(73)126)49-10-24-72(74(125)35-49)121-81(130)62-20-14-55(39-68(62)86(121)135)92(95(101,102)103,96(104,105)106)53-12-18-60-66(37-53)79(128)119(7)78(60)127/h10-25,28-42,125-126H,8-9,26-27H2,1-7H3
• InChIKey: SEJZUXSHPLPFLC-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 317.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1977.58
LogP ≤ 5	19.87
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-[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-methylbenzoyl]oxybutyl 3,5-dimethylbenzoate?

The IUPAC name of 4-[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-methylbenzoyl]oxybutyl 3,5-dimethylbenzoate (CID 122608323) is 4-[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-methylbenzoyl]oxybutyl 3,5-dimethylbenzoate.

What is the SMILES notation for 4-[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-methylbenzoyl]oxybutyl 3,5-dimethylbenzoate?

The canonical SMILES for 4-[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-methylbenzoyl]oxybutyl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCCCCOC(=O)c2cc(C)cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(c5c(C)cc(C)c(N7C(=O)c8ccc(C(c9ccc%10c(c9)C(=O)N(c9ccc(-c%11ccc(N%12C(=O)c%13ccc(C(c%14ccc%15c(c%14)C(=O)N(C)C%15=O)(C(F)(F)F)C(F)(F)F)cc%13C%12=O)c(O)c%11)cc9O)C%10=O)(C(F)(F)F)C(F)(F)F)cc8C7=O)c5C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)c1.

What is the InChIKey of 4-[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-methylbenzoyl]oxybutyl 3,5-dimethylbenzoate?

The InChIKey is SEJZUXSHPLPFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H62F18N6O18/c1-43-28-44(2)30-51(29-43)90(139)141-26-8-9-27-142-91(140)52-31-45(3)32-59(34-52)120-80(129)61-19-13-54(38-67(61)85(120)134)93(97(107,108)109,98(110,111)112)57-16-22-64-70(41-57)88(137)123(83(64)132)76-46(4)33-47(5)77(48(76)6)124-84(133)65-23-17-58(42-71(65)89(124)138)94(99(113,114)115,100(116,117)118)56-15-21-63-69(40-56)87(136)122(82(63)131)73-25-11-50(36-75(73)126)49-10-24-72(74(125)35-49)121-81(130)62-20-14-55(39-68(62)86(121)135)92(95(101,102)103,96(104,105)106)53-12-18-60-66(37-53)79(128)119(7)78(60)127/h10-25,28-42,125-126H,8-9,26-27H2,1-7H3.

What are the key properties of 4-[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-methylbenzoyl]oxybutyl 3,5-dimethylbenzoate?

4-[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-methylbenzoyl]oxybutyl 3,5-dimethylbenzoate has a molecular weight of 1977.58 g/mol, XLogP of 19.87, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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-methylbenzoyl]oxybutyl 3,5-dimethylbenzoate is sourced from PubChem (CID 122608323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).