5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione

C46H24F12N2O6 — CID 87621810

IUPAC5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(C(c3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(C(c6cccc(Oc7ccccc7)c6)(C(F)(F)F)C(F)(F)F)cc5)cc3)C4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C46H24F12N2O6/c47-43(48,49)41(44(50,51)52,25-5-4-8-32(21-25)66-29-6-2-1-3-7-29)24-9-15-30(16-10-24)65-31-17-13-28(14-18-31)60-39(63)34-20-12-27(23-36(34)40(60)64)42(45(53,54)55,46(56,57)58)26-11-19-33-35(22-26)38(62)59-37(33)61/h1-23H,(H,59,61,62)
InChIKeyNUCXAGJONWJBHP-UHFFFAOYSA-N
MW928.68 g/mol
LogP11.78
Rot. Bonds9

About 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione

5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione (PubChem CID 87621810) has the molecular formula C46H24F12N2O6 and a molecular weight of 928.68 g/mol. Its IUPAC name is 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione
PubChem CID87621810
Molecular FormulaC46H24F12N2O6
Molecular Weight928.68 g/mol
Exact Mass928.14
IUPAC Name5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(C(c3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(C(c6cccc(Oc7ccccc7)c6)(C(F)(F)F)C(F)(F)F)cc5)cc3)C4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C46H24F12N2O6/c47-43(48,49)41(44(50,51)52,25-5-4-8-32(21-25)66-29-6-2-1-3-7-29)24-9-15-30(16-10-24)65-31-17-13-28(14-18-31)60-39(63)34-20-12-27(23-36(34)40(60)64)42(45(53,54)55,46(56,57)58)26-11-19-33-35(22-26)38(62)59-37(33)61/h1-23H,(H,59,61,62)
InChIKeyNUCXAGJONWJBHP-UHFFFAOYSA-N
XLogP11.78
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.68
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione (CID 87621810) is 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione is O=C1NC(=O)c2cc(C(c3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(C(c6cccc(Oc7ccccc7)c6)(C(F)(F)F)C(F)(F)F)cc5)cc3)C4=O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione?
The InChIKey is NUCXAGJONWJBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24F12N2O6/c47-43(48,49)41(44(50,51)52,25-5-4-8-32(21-25)66-29-6-2-1-3-7-29)24-9-15-30(16-10-24)65-31-17-13-28(14-18-31)60-39(63)34-20-12-27(23-36(34)40(60)64)42(45(53,54)55,46(56,57)58)26-11-19-33-35(22-26)38(62)59-37(33)61/h1-23H,(H,59,61,62).
What are the key properties of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione?
5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione has a molecular weight of 928.68 g/mol, XLogP of 11.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(3-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 87621810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).