2-[4-[(E)-2-[(5Z)-5-[[1-bis(fluoranyl)boranyl-5-thiophen-2-yl-pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]hexyl]ethanamide

Systemtic Name: 2-[4-[(E)-2-[(5Z)-5-[[1-bis(fluoranyl)boranyl-5-thiophen-2-yl-pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]hexyl]ethanamide Openeye Name: 2-[4-[(E)-2-[(5Z)-5-[[1-difluoroboranyl-5-(2-thienyl)pyrrol-2-yl]methylene]pyrrol-2-yl]vinyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(1-naphthyloxy)propyl]amino]hexyl]acetamide CAS Name: 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-yl-2-pyrrolyl)methylidene]-2-pyrrolyl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(1-naphthalenyloxy)propyl]amino]hexyl]acetamide IUPAC Name: 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]hexyl]acetamide Traditional Name: 2-[4-[(E)-2-[(5Z)-5-[[1-difluoroboranyl-5-(2-thienyl)pyrrol-2-yl]methylene]pyrrol-2-yl]vinyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(1-naphthoxy)propyl]amino]hexyl]acetamide Formula: C42H43BF2N4O4S MolecularWeight: 748.688026

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Descriptors Computed from Structure

Canonical SMILES:

B(N1C(=CC=C1C2=CC=CS2)C=C3C=CC(=N3)C=CC4=CC=C(C=C4)OCC(=O)NCCCCCCNCC(COC5=CC=CC6=CC=CC=C65)O)(F)F

Isomeric SMILES

B(N1C(=CC=C1C2=CC=CS2)/C=C\3/C=CC(=N3)/C=C/C4=CC=C(C=C4)OCC(=O)NCCCCCCNC[C@@H](COC5=CC=CC6=CC=CC=C65)O)(F)F

InChI

InChI=1S/C42H43BF2N4O4S/c44-43(45)49-35(20-23-39(49)41-13-8-26-54-41)27-34-19-18-33(48-34)17-14-31-15-21-37(22-16-31)52-30-42(51)47-25-6-2-1-5-24-46-28-36(50)29-53-40-12-7-10-32-9-3-4-11-38(32)40/h3-4,7-23,26-27,36,46,50H,1-2,5-6,24-25,28-30H2,(H,47,51)/b17-14+,34-27-/t36-/m0/s1