5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione

C59H40N2O8 — CID 170198873

IUPAC5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione
SMILESC=CCOc1ccc(N2C(=O)c3ccc(Oc4ccc(C5(c6ccc(Oc7ccc8c(c7)C(=O)N(c7ccc(OCC=C)cc7)C8=O)cc6)c6ccccc6-c6ccccc65)cc4)cc3C2=O)cc1
InChIInChI=1S/C59H40N2O8/c1-3-33-66-41-25-17-39(18-26-41)60-55(62)49-31-29-45(35-51(49)57(60)64)68-43-21-13-37(14-22-43)59(53-11-7-5-9-47(53)48-10-6-8-12-54(48)59)38-15-23-44(24-16-38)69-46-30-32-50-52(36-46)58(65)61(56(50)63)40-19-27-42(28-20-40)67-34-4-2/h3-32,35-36H,1-2,33-34H2
InChIKeyRIRWBGFPDRTYGH-UHFFFAOYSA-N
MW904.97 g/mol
LogP12.37
Rot. Bonds14

About 5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione

5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione (PubChem CID 170198873) has the molecular formula C59H40N2O8 and a molecular weight of 904.97 g/mol. Its IUPAC name is 5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione
PubChem CID170198873
Molecular FormulaC59H40N2O8
Molecular Weight904.97 g/mol
Exact Mass904.28
IUPAC Name5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione
SMILESC=CCOc1ccc(N2C(=O)c3ccc(Oc4ccc(C5(c6ccc(Oc7ccc8c(c7)C(=O)N(c7ccc(OCC=C)cc7)C8=O)cc6)c6ccccc6-c6ccccc65)cc4)cc3C2=O)cc1
InChIInChI=1S/C59H40N2O8/c1-3-33-66-41-25-17-39(18-26-41)60-55(62)49-31-29-45(35-51(49)57(60)64)68-43-21-13-37(14-22-43)59(53-11-7-5-9-47(53)48-10-6-8-12-54(48)59)38-15-23-44(24-16-38)69-46-30-32-50-52(36-46)58(65)61(56(50)63)40-19-27-42(28-20-40)67-34-4-2/h3-32,35-36H,1-2,33-34H2
InChIKeyRIRWBGFPDRTYGH-UHFFFAOYSA-N
XLogP12.37
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.97
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione with MolForge

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Related Compounds

2-[4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[9-[4-[2-[4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione
CID 171048409
2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58823050
5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione
CID 155220077
6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-methyl-13-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-methyl-2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-methyl-13-[4-(4-methylphenyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;2-methyl-5-[2-[4-(4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione;6-methyl-2-[4-(4-methylphenyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 159300495
N-[4-[4-(N-[9,9-bis(4-prop-2-enoxyphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-N-phenyl-9,9-bis(4-prop-2-enoxyphenyl)fluoren-2-amine
CID 146517121
2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione
CID 118199746
2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione
CID 19894489
2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 765459
2-methyl-5-[6-[9-[6-(2-methyl-1,3-dioxoisoindol-5-yl)oxynaphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyisoindole-1,3-dione;2-methyl-5-[4-[9-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione;tetrakis(2-prop-2-ynoxynaphthalene)
CID 158575071
N-[4-[4-(N-[7,9-diphenyl-9-(4-prop-2-enoxyphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenyl-9-(4-prop-2-enoxyphenyl)fluoren-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-[9-phenyl-9-(4-prop-2-enoxyphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-prop-2-enoxyphenyl)fluoren-2-amine
CID 159808152
[4-(1,3-dioxo-5-phenoxyisoindol-2-yl)phenyl]-triphenylphosphanium
CID 59031820
2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione
CID 122525476

Frequently Asked Questions

What is the IUPAC name of 5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione (CID 170198873) is 5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione is C=CCOc1ccc(N2C(=O)c3ccc(Oc4ccc(C5(c6ccc(Oc7ccc8c(c7)C(=O)N(c7ccc(OCC=C)cc7)C8=O)cc6)c6ccccc6-c6ccccc65)cc4)cc3C2=O)cc1.
What is the InChIKey of 5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione?
The InChIKey is RIRWBGFPDRTYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2O8/c1-3-33-66-41-25-17-39(18-26-41)60-55(62)49-31-29-45(35-51(49)57(60)64)68-43-21-13-37(14-22-43)59(53-11-7-5-9-47(53)48-10-6-8-12-54(48)59)38-15-23-44(24-16-38)69-46-30-32-50-52(36-46)58(65)61(56(50)63)40-19-27-42(28-20-40)67-34-4-2/h3-32,35-36H,1-2,33-34H2.
What are the key properties of 5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione?
5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione has a molecular weight of 904.97 g/mol, XLogP of 12.37, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione is sourced from PubChem (CID 170198873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).