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2-[bis(3,6-ditert-butylazulen-1-yl)methyl]-5-[bis(3,6-ditert-butylazulen-1-yl)methylidene]thiophen-1-ium
2-[bis(3,6-ditert-butylazulen-1-yl)methyl]-5-[bis(3,6-ditert-butylazulen-1-yl)methylidene]thiophen-1-ium
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Descriptors Computed from Structure
Canonical SMILES:
CC(C)(C)C1=CC=C2C(=C(C=C2C(C)(C)C)C(=C3C=CC(=[S+]3)[C+](C4=C5C=CC(=CC=C5C(=C4)C(C)(C)C)C(C)(C)C)C6=C7C=CC(=CC=C7C(=C6)C(C)(C)C)C(C)(C)C)C8=C9C=CC(=CC=C9C(=C8)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(=C3C=CC(=[S+]3)[C+](C4=C5C=CC(=CC=C5C(=C4)C(C)(C)C)C(C)(C)C)C6=C7C=CC(=CC=C7C(=C6)C(C)(C)C)C(C)(C)C)C8=C9C=CC(=CC=C9C(=C8)C(C)(C)C)C(C)(C)C)C=C1
InChI
InChI=1S/C78H94S/c1-71(2,3)47-25-33-51-55(37-29-47)63(75(13,14)15)43-59(51)69(60-44-64(76(16,17)18)56-38-30-48(72(4,5)6)26-34-52(56)60)67-41-42-68(79-67)70(61-45-65(77(19,20)21)57-39-31-49(73(7,8)9)27-35-53(57)61)62-46-66(78(22,23)24)58-40-32-50(74(10,11)12)28-36-54(58)62/h25-46H,1-24H3/q+2
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