4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C40H24F6N4O6 — CID 165365905

IUPAC4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESNc1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(N6C(=O)C7C8C=CC(C8)C7C6=O)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1
InChIInChI=1S/C40H24F6N4O6/c41-39(42,43)38(40(44,45)46,20-3-13-26-28(16-20)34(53)48(32(26)51)23-7-5-22(47)6-8-23)21-4-14-27-29(17-21)35(54)49(33(27)52)24-9-11-25(12-10-24)50-36(55)30-18-1-2-19(15-18)31(30)37(50)56/h1-14,16-19,30-31H,15,47H2
InChIKeyYKPOSDBAOVPGLP-UHFFFAOYSA-N
MW770.64 g/mol
LogP6.59
Rot. Bonds5

About 4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 165365905) has the molecular formula C40H24F6N4O6 and a molecular weight of 770.64 g/mol. Its IUPAC name is 4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID165365905
Molecular FormulaC40H24F6N4O6
Molecular Weight770.64 g/mol
Exact Mass770.16
IUPAC Name4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESNc1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(N6C(=O)C7C8C=CC(C8)C7C6=O)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1
InChIInChI=1S/C40H24F6N4O6/c41-39(42,43)38(40(44,45)46,20-3-13-26-28(16-20)34(53)48(32(26)51)23-7-5-22(47)6-8-23)21-4-14-27-29(17-21)35(54)49(33(27)52)24-9-11-25(12-10-24)50-36(55)30-18-1-2-19(15-18)31(30)37(50)56/h1-14,16-19,30-31H,15,47H2
InChIKeyYKPOSDBAOVPGLP-UHFFFAOYSA-N
XLogP6.59
TPSA138.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.64
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

2-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2925198
4-[4-[5-[2-[2-[4-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 59937281
5,5'-(Hexafluoroisopropylidene)bis(2-phenylisoindoline-1,3-dione)
CID 2179822
5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(N-naphthalen-1-ylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-(N-naphthalen-1-ylanilino)phenyl]isoindole-1,3-dione
CID 102443165
5,5'-(1,1,1,3,3,3-hexafluoro-2,2-propanediyl)bis[2-(4-benzoylphenyl)-1H-isoindole-1,3(2H)-dione]
CID 45926779
Phthalimide, 4,4'-(hexafluorotrimethylene)bis[N-phenyl-
CID 636075
5-[2-[1,3-Dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione
CID 13431774
2-(4-Amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
CID 15789182
2-(3-Acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
CID 18006034
5-[2-[2-[4-[9-[4-(Dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(dimethylamino)phenyl]isoindole-1,3-dione
CID 18737325
2-[4-[2-[4-[2-[4-(Dimethylamino)phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-methyl-4-[9-[3-methyl-4-(methylamino)phenyl]fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
CID 18737330
5-[2-[2-[4-(Dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione
CID 18737333

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 165365905) is 4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Nc1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(N6C(=O)C7C8C=CC(C8)C7C6=O)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1.
What is the InChIKey of 4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YKPOSDBAOVPGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24F6N4O6/c41-39(42,43)38(40(44,45)46,20-3-13-26-28(16-20)34(53)48(32(26)51)23-7-5-22(47)6-8-23)21-4-14-27-29(17-21)35(54)49(33(27)52)24-9-11-25(12-10-24)50-36(55)30-18-1-2-19(15-18)31(30)37(50)56/h1-14,16-19,30-31H,15,47H2.
What are the key properties of 4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 770.64 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[2-[2-(4-aminophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 165365905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).