2,3,9,10-tetrakis[2-(3,5-ditert-butylphenyl)ethynyl]pentacene-6,13-dione

Systemtic Name: 2,3,9,10-tetrakis[2-(3,5-ditert-butylphenyl)ethynyl]pentacene-6,13-dione Openeye Name: 2,3,9,10-tetrakis[2-(3,5-ditert-butylphenyl)ethynyl]pentacene-6,13-dione CAS Name: 2,3,9,10-tetrakis[2-(3,5-ditert-butylphenyl)ethynyl]pentacene-6,13-dione IUPAC Name: 2,3,9,10-tetrakis[2-(3,5-ditert-butylphenyl)ethynyl]pentacene-6,13-dione Traditional Name: 2,3,9,10-tetrakis[2-(3,5-ditert-butylphenyl)ethynyl]pentacene-6,13-quinone Formula: C86H92O2 MolecularWeight: 1157.64948

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C86H92O2/c1-79(2,3)65-33-53(34-66(49-65)80(4,5)6)25-29-57-41-61-45-73-74(46-62(61)42-58(57)30-26-54-35-67(81(7,8)9)50-68(36-54)82(10,11)12)78(88)76-48-64-44-60(32-28-56-39-71(85(19,20)21)52-72(40-56)86(22,23)24)59(43-63(64)47-75(76)77(73)87)31-27-55-37-69(83(13,14)15)51-70(38-55)84(16,17)18/h33-52H,1-24H3