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

C93H51N3O9 — CID 102195580

IUPAC2-[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
SMILESO=C(c1ccc(-c2cccc(N3C(=O)c4ccc(C#Cc5ccccc5)cc4C3=O)c2)cc1)c1cc(C(=O)c2ccc(-c3cccc(N4C(=O)c5ccc(C#Cc6ccccc6)cc5C4=O)c3)cc2)cc(C(=O)c2ccc(-c3cccc(N4C(=O)c5ccc(C#Cc6ccccc6)cc5C4=O)c3)cc2)c1
InChIInChI=1S/C93H51N3O9/c97-85(67-40-34-64(35-41-67)70-19-10-22-76(55-70)94-88(100)79-46-31-61(49-82(79)91(94)103)28-25-58-13-4-1-5-14-58)73-52-74(86(98)68-42-36-65(37-43-68)71-20-11-23-77(56-71)95-89(101)80-47-32-62(50-83(80)92(95)104)29-26-59-15-6-2-7-16-59)54-75(53-73)87(99)69-44-38-66(39-45-69)72-21-12-24-78(57-72)96-90(102)81-48-33-63(51-84(81)93(96)105)30-27-60-17-8-3-9-18-60/h1-24,31-57H
InChIKeyMEBMHZGSXCMVEK-UHFFFAOYSA-N
MW1354.44 g/mol
LogP16.98
Rot. Bonds12

About 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

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 (PubChem CID 102195580) has the molecular formula C93H51N3O9 and a molecular weight of 1354.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID102195580
Molecular FormulaC93H51N3O9
Molecular Weight1354.44 g/mol
Exact Mass1353.36
IUPAC Name2-[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
SMILESO=C(c1ccc(-c2cccc(N3C(=O)c4ccc(C#Cc5ccccc5)cc4C3=O)c2)cc1)c1cc(C(=O)c2ccc(-c3cccc(N4C(=O)c5ccc(C#Cc6ccccc6)cc5C4=O)c3)cc2)cc(C(=O)c2ccc(-c3cccc(N4C(=O)c5ccc(C#Cc6ccccc6)cc5C4=O)c3)cc2)c1
InChIInChI=1S/C93H51N3O9/c97-85(67-40-34-64(35-41-67)70-19-10-22-76(55-70)94-88(100)79-46-31-61(49-82(79)91(94)103)28-25-58-13-4-1-5-14-58)73-52-74(86(98)68-42-36-65(37-43-68)71-20-11-23-77(56-71)95-89(101)80-47-32-62(50-83(80)92(95)104)29-26-59-15-6-2-7-16-59)54-75(53-73)87(99)69-44-38-66(39-45-69)72-21-12-24-78(57-72)96-90(102)81-48-33-63(51-84(81)93(96)105)30-27-60-17-8-3-9-18-60/h1-24,31-57H
InChIKeyMEBMHZGSXCMVEK-UHFFFAOYSA-N
XLogP16.98
TPSA163.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001354.44
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 101056299
5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione
CID 70910256
4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
CID 168517547
5-(3-hydroxy-3-methylbut-1-ynyl)-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione
CID 59227632
2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 59227630
bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate
CID 59572185
5-benzoyl-2-(3-hydroxyphenyl)isoindole-1,3-dione
CID 761887
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
4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
CID 126184333
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1ccc(-c2cccc(N3C(=O)c4ccc(C#Cc5ccccc5)cc4C3=O)c2)cc1)c1cc(C(=O)c2ccc(-c3cccc(N4C(=O)c5ccc(C#Cc6ccccc6)cc5C4=O)c3)cc2)cc(C(=O)c2ccc(-c3cccc(N4C(=O)c5ccc(C#Cc6ccccc6)cc5C4=O)c3)cc2)c1.
What is the InChIKey of 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?
The InChIKey is MEBMHZGSXCMVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H51N3O9/c97-85(67-40-34-64(35-41-67)70-19-10-22-76(55-70)94-88(100)79-46-31-61(49-82(79)91(94)103)28-25-58-13-4-1-5-14-58)73-52-74(86(98)68-42-36-65(37-43-68)71-20-11-23-77(56-71)95-89(101)80-47-32-62(50-83(80)92(95)104)29-26-59-15-6-2-7-16-59)54-75(53-73)87(99)69-44-38-66(39-45-69)72-21-12-24-78(57-72)96-90(102)81-48-33-63(51-84(81)93(96)105)30-27-60-17-8-3-9-18-60/h1-24,31-57H.
What are the key properties of 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?
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 has a molecular weight of 1354.44 g/mol, XLogP of 16.98, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102195580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).