1,6-ditert-butyl-3-[(3,6-ditert-butylazulen-1-yl)-[4-(2-phenylethynyl)phenyl]methyl]azulene

Systemtic Name: 1,6-ditert-butyl-3-[(3,6-ditert-butylazulen-1-yl)-[4-(2-phenylethynyl)phenyl]methyl]azulene Openeye Name: 1,6-ditert-butyl-3-[(3,6-ditert-butylazulen-1-yl)-[4-(2-phenylethynyl)phenyl]methyl]azulene CAS Name: 1,6-ditert-butyl-3-[(3,6-ditert-butyl-1-azulenyl)-[4-(2-phenylethynyl)phenyl]methyl]azulene IUPAC Name: 1,6-ditert-butyl-3-[(3,6-ditert-butylazulen-1-yl)-[4-(2-phenylethynyl)phenyl]methyl]azulene Traditional Name: 1,6-ditert-butyl-3-[(3,6-ditert-butylazulen-1-yl)-[4-(2-phenylethynyl)phenyl]methyl]azulene Formula: C51H55+ MolecularWeight: 667.9824

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C2C(=C(C=C2C(C)(C)C)[C+](C3=CC=C(C=C3)C#CC4=CC=CC=C4)C5=C6C=CC(=CC=C6C(=C5)C(C)(C)C)C(C)(C)C)C=C1

Isomeric SMILES

CC(C)(C)C1=CC=C2C(=C(C=C2C(C)(C)C)[C+](C3=CC=C(C=C3)C#CC4=CC=CC=C4)C5=C6C=CC(=CC=C6C(=C5)C(C)(C)C)C(C)(C)C)C=C1

InChI

InChI=1S/C51H55/c1-48(2,3)37-24-28-39-41(30-26-37)45(50(7,8)9)32-43(39)47(36-22-20-35(21-23-36)19-18-34-16-14-13-15-17-34)44-33-46(51(10,11)12)42-31-27-38(49(4,5)6)25-29-40(42)44/h13-17,20-33H,1-12H3/q+1