5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione

C54H40F12N2O6 — CID 58979846

IUPAC5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(Oc2c(C)cc(C(C)(C)c3cc(C)c(Oc4ccc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(C)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)cc4C(F)(F)F)c(C)c3)cc2C)c(C(F)(F)F)c1
InChIInChI=1S/C54H40F12N2O6/c1-25-9-15-41(39(17-25)51(55,56)57)73-43-26(2)18-32(19-27(43)3)49(6,7)33-20-28(4)44(29(5)21-33)74-42-16-12-34(24-40(42)52(58,59)60)68-47(71)36-14-11-31(23-38(36)48(68)72)50(53(61,62)63,54(64,65)66)30-10-13-35-37(22-30)46(70)67(8)45(35)69/h9-24H,1-8H3
InChIKeyFEYHIFANDIJPDK-UHFFFAOYSA-N
MW1040.90 g/mol
LogP14.61
Rot. Bonds9

About 5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione

5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 58979846) has the molecular formula C54H40F12N2O6 and a molecular weight of 1040.90 g/mol. Its IUPAC name is 5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID58979846
Molecular FormulaC54H40F12N2O6
Molecular Weight1040.90 g/mol
Exact Mass1040.27
IUPAC Name5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(Oc2c(C)cc(C(C)(C)c3cc(C)c(Oc4ccc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(C)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)cc4C(F)(F)F)c(C)c3)cc2C)c(C(F)(F)F)c1
InChIInChI=1S/C54H40F12N2O6/c1-25-9-15-41(39(17-25)51(55,56)57)73-43-26(2)18-32(19-27(43)3)49(6,7)33-20-28(4)44(29(5)21-33)74-42-16-12-34(24-40(42)52(58,59)60)68-47(71)36-14-11-31(23-38(36)48(68)72)50(53(61,62)63,54(64,65)66)30-10-13-35-37(22-30)46(70)67(8)45(35)69/h9-24H,1-8H3
InChIKeyFEYHIFANDIJPDK-UHFFFAOYSA-N
XLogP14.61
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.90
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione with MolForge

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Related Compounds

N,N'-(Oxydi-p-phenylene)diphthalimide
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5,5'-(1,1,1,3,3,3-hexafluoro-2,2-propanediyl)bis[2-(4-phenoxyphenyl)-1H-isoindole-1,3(2H)-dione]
CID 45926778
N,N'-Bis[4-(4-aminophenoxy)phenyl]pyromellitic diimide
CID 572520
4,4'-Bis(4-fluorophthalimido) diphenyl ether
CID 85606034
2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane
CID 139055727
4-(15-Methyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl benzoate (non-preferred name)
CID 2905826
2-(4-{4-[1-{4-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenoxy]phenyl}-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]phenoxy}phenyl)-1H-isoindole-1,3(2H)-dione
CID 9540274
1-[(2,4-Dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 11592554
1-[4-[4-(1'-methylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidine]-5-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 18694239
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 18714643
2-Methyl-5-[2-[3-[3-[3-methyl-5-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 18730833

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione (CID 58979846) is 5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(Oc2c(C)cc(C(C)(C)c3cc(C)c(Oc4ccc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(C)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)cc4C(F)(F)F)c(C)c3)cc2C)c(C(F)(F)F)c1.
What is the InChIKey of 5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is FEYHIFANDIJPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40F12N2O6/c1-25-9-15-41(39(17-25)51(55,56)57)73-43-26(2)18-32(19-27(43)3)49(6,7)33-20-28(4)44(29(5)21-33)74-42-16-12-34(24-40(42)52(58,59)60)68-47(71)36-14-11-31(23-38(36)48(68)72)50(53(61,62)63,54(64,65)66)30-10-13-35-37(22-30)46(70)67(8)45(35)69/h9-24H,1-8H3.
What are the key properties of 5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 1040.90 g/mol, XLogP of 14.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 58979846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).