[4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate

C64H58BF2N2O6+ — CID 155711174

IUPAC[4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate
SMILESCCOC(=O)/C=C/C1=[N+](B(F)F)/C(=C(\c2[nH]c(/C=C/C(=O)OCC)c3c2CCCC3)c2c(C)cc(-c3ccc(OC(=O)CCc4ccc5c6cccc7cccc(c8cccc4c85)c76)cc3)cc2C)C2=C1CCCC2
InChIInChI=1S/C64H57BF2N2O6/c1-5-73-56(70)34-31-54-46-16-7-9-18-52(46)63(68-54)62(64-53-19-10-8-17-47(53)55(69(64)65(66)67)32-35-57(71)74-6-2)59-38(3)36-43(37-39(59)4)40-24-28-44(29-25-40)75-58(72)33-27-41-26-30-51-49-22-12-15-42-14-11-21-48(60(42)49)50-23-13-20-45(41)61(50)51/h11-15,20-26,28-32,34-37H,5-10,16-19,27,33H2,1-4H3/p+1/b34-31+,35-32+
InChIKeyYICZVZTVIHOQJO-UTMVNRITSA-O
MW999.98 g/mol
LogP14.48
Rot. Bonds14

About [4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate

[4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate (PubChem CID 155711174) has the molecular formula C64H58BF2N2O6+ and a molecular weight of 999.98 g/mol. Its IUPAC name is [4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate.

Molecular Properties

Compound Name[4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate
PubChem CID155711174
Molecular FormulaC64H58BF2N2O6+
Molecular Weight999.98 g/mol
Exact Mass999.44
IUPAC Name[4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate
SMILESCCOC(=O)/C=C/C1=[N+](B(F)F)/C(=C(\c2[nH]c(/C=C/C(=O)OCC)c3c2CCCC3)c2c(C)cc(-c3ccc(OC(=O)CCc4ccc5c6cccc7cccc(c8cccc4c85)c76)cc3)cc2C)C2=C1CCCC2
InChIInChI=1S/C64H57BF2N2O6/c1-5-73-56(70)34-31-54-46-16-7-9-18-52(46)63(68-54)62(64-53-19-10-8-17-47(53)55(69(64)65(66)67)32-35-57(71)74-6-2)59-38(3)36-43(37-39(59)4)40-24-28-44(29-25-40)75-58(72)33-27-41-26-30-51-49-22-12-15-42-14-11-21-48(60(42)49)50-23-13-20-45(41)61(50)51/h11-15,20-26,28-32,34-37H,5-10,16-19,27,33H2,1-4H3/p+1/b34-31+,35-32+
InChIKeyYICZVZTVIHOQJO-UTMVNRITSA-O
XLogP14.48
TPSA97.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.98
LogP ≤ 514.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate?
The IUPAC name of [4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate (CID 155711174) is [4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate.
What is the SMILES notation for [4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate?
The canonical SMILES for [4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate is CCOC(=O)/C=C/C1=[N+](B(F)F)/C(=C(\c2[nH]c(/C=C/C(=O)OCC)c3c2CCCC3)c2c(C)cc(-c3ccc(OC(=O)CCc4ccc5c6cccc7cccc(c8cccc4c85)c76)cc3)cc2C)C2=C1CCCC2.
What is the InChIKey of [4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate?
The InChIKey is YICZVZTVIHOQJO-UTMVNRITSA-O. The full InChI is InChI=1S/C64H57BF2N2O6/c1-5-73-56(70)34-31-54-46-16-7-9-18-52(46)63(68-54)62(64-53-19-10-8-17-47(53)55(69(64)65(66)67)32-35-57(71)74-6-2)59-38(3)36-43(37-39(59)4)40-24-28-44(29-25-40)75-58(72)33-27-41-26-30-51-49-22-12-15-42-14-11-21-48(60(42)49)50-23-13-20-45(41)61(50)51/h11-15,20-26,28-32,34-37H,5-10,16-19,27,33H2,1-4H3/p+1/b34-31+,35-32+.
What are the key properties of [4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate?
[4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate has a molecular weight of 999.98 g/mol, XLogP of 14.48, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(Z)-[2-difluoroboranyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydroisoindol-2-ium-1-ylidene]-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methyl]-3,5-dimethylphenyl]phenyl] 3-perylen-3-ylpropanoate is sourced from PubChem (CID 155711174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).