4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid

C78H56F12N2O22S4 — CID 59717879

IUPAC4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid
SMILESCc1ccc(C(c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2OCc2cc(OCc3ccc(S(=O)(=O)O)cc3)cc(OCc3ccc(S(=O)(=O)O)cc3)c2)(C(F)(F)F)C(F)(F)F)c(OCc2cc(OCc3ccc(SOOO)cc3)cc(OCc3ccc(S(=O)(=O)O)cc3)c2)c1
InChIInChI=1S/C78H56F12N2O22S4/c1-43-3-25-65(67(27-43)111-41-48-28-53(107-37-44-4-15-57(16-5-44)115-114-113-97)35-54(29-48)108-38-45-6-17-58(18-7-45)116(98,99)100)74(77(85,86)87,78(88,89)90)66-26-14-52(92-71(95)62-24-13-51(33-64(62)72(92)96)73(75(79,80)81,76(82,83)84)50-12-23-61-63(32-50)70(94)91(2)69(61)93)34-68(66)112-42-49-30-55(109-39-46-8-19-59(20-9-46)117(101,102)103)36-56(31-49)110-40-47-10-21-60(22-11-47)118(104,105)106/h3-36,97H,37-42H2,1-2H3,(H,98,99,100)(H,101,102,103)(H,104,105,106)
InChIKeyXGTOMKOAJODDIJ-UHFFFAOYSA-N
MW1729.54 g/mol
LogP16.49
Rot. Bonds29

About 4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid

4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid (PubChem CID 59717879) has the molecular formula C78H56F12N2O22S4 and a molecular weight of 1729.54 g/mol. Its IUPAC name is 4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid
PubChem CID59717879
Molecular FormulaC78H56F12N2O22S4
Molecular Weight1729.54 g/mol
Exact Mass1728.20
IUPAC Name4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid
SMILESCc1ccc(C(c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2OCc2cc(OCc3ccc(S(=O)(=O)O)cc3)cc(OCc3ccc(S(=O)(=O)O)cc3)c2)(C(F)(F)F)C(F)(F)F)c(OCc2cc(OCc3ccc(SOOO)cc3)cc(OCc3ccc(S(=O)(=O)O)cc3)c2)c1
InChIInChI=1S/C78H56F12N2O22S4/c1-43-3-25-65(67(27-43)111-41-48-28-53(107-37-44-4-15-57(16-5-44)115-114-113-97)35-54(29-48)108-38-45-6-17-58(18-7-45)116(98,99)100)74(77(85,86)87,78(88,89)90)66-26-14-52(92-71(95)62-24-13-51(33-64(62)72(92)96)73(75(79,80)81,76(82,83)84)50-12-23-61-63(32-50)70(94)91(2)69(61)93)34-68(66)112-42-49-30-55(109-39-46-8-19-59(20-9-46)117(101,102)103)36-56(31-49)110-40-47-10-21-60(22-11-47)118(104,105)106/h3-36,97H,37-42H2,1-2H3,(H,98,99,100)(H,101,102,103)(H,104,105,106)
InChIKeyXGTOMKOAJODDIJ-UHFFFAOYSA-N
XLogP16.49
TPSA331.94 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001729.54
LogP ≤ 516.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid (CID 59717879) is 4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid is Cc1ccc(C(c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2OCc2cc(OCc3ccc(S(=O)(=O)O)cc3)cc(OCc3ccc(S(=O)(=O)O)cc3)c2)(C(F)(F)F)C(F)(F)F)c(OCc2cc(OCc3ccc(SOOO)cc3)cc(OCc3ccc(S(=O)(=O)O)cc3)c2)c1.
What is the InChIKey of 4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid?
The InChIKey is XGTOMKOAJODDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H56F12N2O22S4/c1-43-3-25-65(67(27-43)111-41-48-28-53(107-37-44-4-15-57(16-5-44)115-114-113-97)35-54(29-48)108-38-45-6-17-58(18-7-45)116(98,99)100)74(77(85,86)87,78(88,89)90)66-26-14-52(92-71(95)62-24-13-51(33-64(62)72(92)96)73(75(79,80)81,76(82,83)84)50-12-23-61-63(32-50)70(94)91(2)69(61)93)34-68(66)112-42-49-30-55(109-39-46-8-19-59(20-9-46)117(101,102)103)36-56(31-49)110-40-47-10-21-60(22-11-47)118(104,105)106/h3-36,97H,37-42H2,1-2H3,(H,98,99,100)(H,101,102,103)(H,104,105,106).
What are the key properties of 4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid?
4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid has a molecular weight of 1729.54 g/mol, XLogP of 16.49, 29 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-2-[[3-[(4-sulfophenyl)methoxy]-5-[[4-(trioxidanylsulfanyl)phenyl]methoxy]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid is sourced from PubChem (CID 59717879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).