2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]pentacene-6,13-dione

Systemtic Name: 2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]pentacene-6,13-dione Openeye Name: 2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]pentacene-6,13-dione CAS Name: 2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]pentacene-6,13-dione IUPAC Name: 2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]pentacene-6,13-dione Traditional Name: 2,3,9,10-tetrakis[2-(4-lauryloxyphenyl)ethynyl]pentacene-6,13-quinone Formula: C102H124O6 MolecularWeight: 1446.07236

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC1=CC=C(C=C1)C#CC2=CC3=CC4=C(C=C3C=C2C#CC5=CC=C(C=C5)OCCCCCCCCCCCC)C(=O)C6=C(C4=O)C=C7C=C(C(=CC7=C6)C#CC8=CC=C(C=C8)OCCCCCCCCCCCC)C#CC9=CC=C(C=C9)OCCCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCOC1=CC=C(C=C1)C#CC2=CC3=CC4=C(C=C3C=C2C#CC5=CC=C(C=C5)OCCCCCCCCCCCC)C(=O)C6=C(C4=O)C=C7C=C(C(=CC7=C6)C#CC8=CC=C(C=C8)OCCCCCCCCCCCC)C#CC9=CC=C(C=C9)OCCCCCCCCCCCC

InChI

InChI=1S/C102H124O6/c1-5-9-13-17-21-25-29-33-37-41-69-105-93-61-49-81(50-62-93)45-57-85-73-89-77-97-98(78-90(89)74-86(85)58-46-82-51-63-94(64-52-82)106-70-42-38-34-30-26-22-18-14-10-6-2)102(104)100-80-92-76-88(60-48-84-55-67-96(68-56-84)108-72-44-40-36-32-28-24-20-16-12-8-4)87(75-91(92)79-99(100)101(97)103)59-47-83-53-65-95(66-54-83)107-71-43-39-35-31-27-23-19-15-11-7-3/h49-56,61-68,73-80H,5-44,69-72H2,1-4H3