2,7-ditert-butyl-4,5,9,10-tetrakis[2-(4-tert-butylphenyl)ethynyl]pyrene

Systemtic Name: 2,7-ditert-butyl-4,5,9,10-tetrakis[2-(4-tert-butylphenyl)ethynyl]pyrene Openeye Name: 2,7-ditert-butyl-4,5,9,10-tetrakis[2-(4-tert-butylphenyl)ethynyl]pyrene CAS Name: 2,7-ditert-butyl-4,5,9,10-tetrakis[2-(4-tert-butylphenyl)ethynyl]pyrene IUPAC Name: 2,7-ditert-butyl-4,5,9,10-tetrakis[2-(4-tert-butylphenyl)ethynyl]pyrene Traditional Name: 2,7-ditert-butyl-4,5,9,10-tetrakis[2-(4-tert-butylphenyl)ethynyl]pyrene Formula: C72H74 MolecularWeight: 939.35796

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C#CC2=C(C3=CC(=CC4=C3C5=C(C=C(C=C25)C(C)(C)C)C(=C4C#CC6=CC=C(C=C6)C(C)(C)C)C#CC7=CC=C(C=C7)C(C)(C)C)C(C)(C)C)C#CC8=CC=C(C=C8)C(C)(C)C

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C#CC2=C(C3=CC(=CC4=C3C5=C(C=C(C=C25)C(C)(C)C)C(=C4C#CC6=CC=C(C=C6)C(C)(C)C)C#CC7=CC=C(C=C7)C(C)(C)C)C(C)(C)C)C#CC8=CC=C(C=C8)C(C)(C)C

InChI

InChI=1S/C72H74/c1-67(2,3)51-31-19-47(20-32-51)27-39-57-58(40-28-48-21-33-52(34-22-48)68(4,5)6)62-44-56(72(16,17)18)46-64-60(42-30-50-25-37-54(38-26-50)70(10,11)12)59(41-29-49-23-35-53(36-24-49)69(7,8)9)63-45-55(71(13,14)15)43-61(57)65(63)66(62)64/h19-26,31-38,43-46H,1-18H3