2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

C45H24N2O5 — CID 101056299

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
SMILESO=C(c1ccc(C#Cc2ccccc2)cc1)c1cc(N2C(=O)c3ccccc3C2=O)cc(N2C(=O)c3ccc(C#Cc4ccccc4)cc3C2=O)c1
InChIInChI=1S/C45H24N2O5/c48-41(33-22-19-31(20-23-33)16-15-29-9-3-1-4-10-29)34-26-35(46-42(49)37-13-7-8-14-38(37)43(46)50)28-36(27-34)47-44(51)39-24-21-32(25-40(39)45(47)52)18-17-30-11-5-2-6-12-30/h1-14,19-28H
InChIKeyREENHLGJXZKCOW-UHFFFAOYSA-N
MW672.70 g/mol
LogP7.32
Rot. Bonds4

About 2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 101056299) has the molecular formula C45H24N2O5 and a molecular weight of 672.70 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
PubChem CID101056299
Molecular FormulaC45H24N2O5
Molecular Weight672.70 g/mol
Exact Mass672.17
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
SMILESO=C(c1ccc(C#Cc2ccccc2)cc1)c1cc(N2C(=O)c3ccccc3C2=O)cc(N2C(=O)c3ccc(C#Cc4ccccc4)cc3C2=O)c1
InChIInChI=1S/C45H24N2O5/c48-41(33-22-19-31(20-23-33)16-15-29-9-3-1-4-10-29)34-26-35(46-42(49)37-13-7-8-14-38(37)43(46)50)28-36(27-34)47-44(51)39-24-21-32(25-40(39)45(47)52)18-17-30-11-5-2-6-12-30/h1-14,19-28H
InChIKeyREENHLGJXZKCOW-UHFFFAOYSA-N
XLogP7.32
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.70
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[3,5-bis[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenyl]benzoyl]benzoyl]phenyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 102195580
bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate
CID 59572185
2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione
CID 71141187
2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione
CID 139971344
5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 59499662
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508
2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 59227630
5-(3-hydroxy-3-methylbut-1-ynyl)-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione
CID 59227632
5-benzoyl-2-(3-hydroxyphenyl)isoindole-1,3-dione
CID 761887
5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 59499593
6,13-bis(3-benzoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 3095737
2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 58078324

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (CID 101056299) is 2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is O=C(c1ccc(C#Cc2ccccc2)cc1)c1cc(N2C(=O)c3ccccc3C2=O)cc(N2C(=O)c3ccc(C#Cc4ccccc4)cc3C2=O)c1.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
The InChIKey is REENHLGJXZKCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24N2O5/c48-41(33-22-19-31(20-23-33)16-15-29-9-3-1-4-10-29)34-26-35(46-42(49)37-13-7-8-14-38(37)43(46)50)28-36(27-34)47-44(51)39-24-21-32(25-40(39)45(47)52)18-17-30-11-5-2-6-12-30/h1-14,19-28H.
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 672.70 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 101056299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).