2-[bis(3,6-ditert-butylazulen-1-yl)methylidene]-5-(2-phenylethynyl)thiophen-1-ium hexafluorophosphate

Systemtic Name: 2-[bis(3,6-ditert-butylazulen-1-yl)methylidene]-5-(2-phenylethynyl)thiophen-1-ium hexafluorophosphate Openeye Name: 2-[bis(3,6-ditert-butylazulen-1-yl)methylene]-5-(2-phenylethynyl)thiophen-1-ium hexafluorophosphate CAS Name: 2-[bis(3,6-ditert-butyl-1-azulenyl)methylidene]-5-(2-phenylethynyl)thiophen-1-ium hexafluorophosphate IUPAC Name: 2-[bis(3,6-ditert-butylazulen-1-yl)methylidene]-5-(2-phenylethynyl)thiophen-1-ium hexafluorophosphate Traditional Name: 2-[bis(3,6-ditert-butylazulen-1-yl)methylene]-5-(2-phenylethynyl)thiophen-1-ium hexafluorophosphate Formula: C49H53F6PS MolecularWeight: 818.9743

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C2C(=C(C=C2C(C)(C)C)C(=C3C=CC(=[S+]3)C#CC4=CC=CC=C4)C5=C6C=CC(=CC=C6C(=C5)C(C)(C)C)C(C)(C)C)C=C1.F[P-](F)(F)(F)(F)F

Isomeric SMILES

CC(C)(C)C1=CC=C2C(=C(C=C2C(C)(C)C)C(=C3C=CC(=[S+]3)C#CC4=CC=CC=C4)C5=C6C=CC(=CC=C6C(=C5)C(C)(C)C)C(C)(C)C)C=C1.F[P-](F)(F)(F)(F)F

InChI

InChI=1S/C49H53S.F6P/c1-46(2,3)33-19-25-36-38(27-21-33)42(48(7,8)9)30-40(36)45(44-29-24-35(50-44)23-18-32-16-14-13-15-17-32)41-31-43(49(10,11)12)39-28-22-34(47(4,5)6)20-26-37(39)41;1-7(2,3,4,5)6/h13-17,19-22,24-31H,1-12H3;/q+1;-1