4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione

C59H28F6N2O12 — CID 129198947

IUPAC4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3cccc4c3C(=O)N(c3ccc(Oc5ccc(C(c6ccc(Oc7ccc(N8C(=O)c9cccc(-c%10ccc%11c(c%10)C(=O)OC%11=O)c9C8=O)cc7)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc3)C4=O)ccc21
InChIInChI=1S/C59H28F6N2O12/c60-58(61,62)57(59(63,64)65,31-9-17-35(18-10-31)76-37-21-13-33(14-22-37)66-49(68)43-5-1-3-39(47(43)51(66)70)29-7-25-41-45(27-29)55(74)78-53(41)72)32-11-19-36(20-12-32)77-38-23-15-34(16-24-38)67-50(69)44-6-2-4-40(48(44)52(67)71)30-8-26-42-46(28-30)56(75)79-54(42)73/h1-28H
InChIKeyUVZKUIZUQKQKEY-UHFFFAOYSA-N
MW1070.86 g/mol
LogP12.24
Rot. Bonds10

About 4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione

4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione (PubChem CID 129198947) has the molecular formula C59H28F6N2O12 and a molecular weight of 1070.86 g/mol. Its IUPAC name is 4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione
PubChem CID129198947
Molecular FormulaC59H28F6N2O12
Molecular Weight1070.86 g/mol
Exact Mass1070.15
IUPAC Name4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3cccc4c3C(=O)N(c3ccc(Oc5ccc(C(c6ccc(Oc7ccc(N8C(=O)c9cccc(-c%10ccc%11c(c%10)C(=O)OC%11=O)c9C8=O)cc7)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc3)C4=O)ccc21
InChIInChI=1S/C59H28F6N2O12/c60-58(61,62)57(59(63,64)65,31-9-17-35(18-10-31)76-37-21-13-33(14-22-37)66-49(68)43-5-1-3-39(47(43)51(66)70)29-7-25-41-45(27-29)55(74)78-53(41)72)32-11-19-36(20-12-32)77-38-23-15-34(16-24-38)67-50(69)44-6-2-4-40(48(44)52(67)71)30-8-26-42-46(28-30)56(75)79-54(42)73/h1-28H
InChIKeyUVZKUIZUQKQKEY-UHFFFAOYSA-N
XLogP12.24
TPSA179.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.86
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione?
The IUPAC name of 4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione (CID 129198947) is 4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione?
The canonical SMILES for 4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione is O=C1OC(=O)c2cc(-c3cccc4c3C(=O)N(c3ccc(Oc5ccc(C(c6ccc(Oc7ccc(N8C(=O)c9cccc(-c%10ccc%11c(c%10)C(=O)OC%11=O)c9C8=O)cc7)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc3)C4=O)ccc21.
What is the InChIKey of 4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione?
The InChIKey is UVZKUIZUQKQKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H28F6N2O12/c60-58(61,62)57(59(63,64)65,31-9-17-35(18-10-31)76-37-21-13-33(14-22-37)66-49(68)43-5-1-3-39(47(43)51(66)70)29-7-25-41-45(27-29)55(74)78-53(41)72)32-11-19-36(20-12-32)77-38-23-15-34(16-24-38)67-50(69)44-6-2-4-40(48(44)52(67)71)30-8-26-42-46(28-30)56(75)79-54(42)73/h1-28H.
What are the key properties of 4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione?
4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione has a molecular weight of 1070.86 g/mol, XLogP of 12.24, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-2-benzofuran-5-yl)-2-[4-[4-[2-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 129198947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).