5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

C41H24F18N2O5 — CID 59450414

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(C(C)(C(F)(F)F)C(F)(F)F)c2)cc1C(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C41H24F18N2O5/c1-17-5-8-20(15-26(17)33(2,36(42,43)44)37(45,46)47)66-21-9-12-28(27(16-21)34(3,38(48,49)50)39(51,52)53)61-31(64)23-11-7-19(14-25(23)32(61)65)35(40(54,55)56,41(57,58)59)18-6-10-22-24(13-18)30(63)60(4)29(22)62/h5-16H,1-4H3
InChIKeyGSCOLDVCZWITLV-UHFFFAOYSA-N
MW966.62 g/mol
LogP11.99
Rot. Bonds7

About 5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 59450414) has the molecular formula C41H24F18N2O5 and a molecular weight of 966.62 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID59450414
Molecular FormulaC41H24F18N2O5
Molecular Weight966.62 g/mol
Exact Mass966.14
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(C(C)(C(F)(F)F)C(F)(F)F)c2)cc1C(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C41H24F18N2O5/c1-17-5-8-20(15-26(17)33(2,36(42,43)44)37(45,46)47)66-21-9-12-28(27(16-21)34(3,38(48,49)50)39(51,52)53)61-31(64)23-11-7-19(14-25(23)32(61)65)35(40(54,55)56,41(57,58)59)18-6-10-22-24(13-18)30(63)60(4)29(22)62/h5-16H,1-4H3
InChIKeyGSCOLDVCZWITLV-UHFFFAOYSA-N
XLogP11.99
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.62
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 59450414) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(C(C)(C(F)(F)F)C(F)(F)F)c2)cc1C(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is GSCOLDVCZWITLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24F18N2O5/c1-17-5-8-20(15-26(17)33(2,36(42,43)44)37(45,46)47)66-21-9-12-28(27(16-21)34(3,38(48,49)50)39(51,52)53)61-31(64)23-11-7-19(14-25(23)32(61)65)35(40(54,55)56,41(57,58)59)18-6-10-22-24(13-18)30(63)60(4)29(22)62/h5-16H,1-4H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 966.62 g/mol, XLogP of 11.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 59450414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).