5-(3-(3-(4,4-Difluoro-5,7-dimethyl-3,4-diaza-4-bora-indacen-3-yl)propionamido)phenethyl-N-methylamino)-2-isopropyl-2-(3,4,5-trimethoxyphenyl)valeronitrile
[CAS# 139972-87-5]

Identification

• Name: 5-(3-(3-(4,4-Difluoro-5,7-dimethyl-3,4-diaza-4-bora-indacen-3-yl)propionamido)phenethyl-N-methylamino)-2-isopropyl-2-(3,4,5-trimethoxyphenyl)valeronitrile
• Synonyms: Boron(+3) Cation; N-[3-[2-[[4-Cyano-5-Methyl-4-(3,4,5-Trimethoxyphenyl)Hexyl]-Methyl-Amino]Ethyl]Phenyl]-3-[5-[(Z)-(3,5-Dimethylpyrrol-2-Ylidene)Methyl]Pyrrol-1-Id-2-Yl]Propanamide; Difluoride; Boron(+3) Cation; N-[3-[2-[[4-Cyano-5-Methyl-4-(3,4,5-Trimethoxyphenyl)Hexyl]-Methylamino]Ethyl]Phenyl]-3-[5-[(Z)-(3,5-Dimethyl-2-Pyrrolylidene)Methyl]-2-Pyrrol-1-Idyl]Propanamide; Difluoride
• Molecular Formula: C₄₀H₅₀BF₂N₅O₄
• Molecular Weight: 713.67
• CAS Registry Number: 139972-87-5
• SMILES: [B+3].N(C1=CC(=CC=C1)CCN(C)CCCC(C2=CC(=C(C(=C2)OC)OC)OC)(C(C)C)C#N)C(=O)CCC4=NC(=CC3=C(C=C([N-]3)C)C)C=C4.[F-].[F-]
• InChI: 1S/C40H51N5O4.B.2FH/c1-27(2)40(26-41,31-23-36(47-6)39(49-8)37(24-31)48-7)18-10-19-45(5)20-17-30-11-9-12-33(22-30)44-38(46)16-15-32-13-14-34(43-32)25-35-28(3)21-29(4)42-35;;;/h9,11-14,21-25,27H,10,15-20H2,1-8H3,(H2,42,43,44,46);;2*1H/q;+3;;/p-3
• InChIKey: XMJBJQPLXCJTKN-UHFFFAOYSA-K