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235439-04-0 | (T-4)-[2-[4-[2-[2-[([2,2'-Bi-1H-pyrrol]-5-yl-κN1)methylene]-2H-pyrrol-5-yl-κN]ethenyl]phenoxy]-N-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]acetamidato]difluoroboron
CAS No: 235439-04-0 Catalog No: AG01ENLS MDL No:
Product Description
Catalog Number:
AG01ENLS
Chemical Name:
(T-4)-[2-[4-[2-[2-[([2,2'-Bi-1H-pyrrol]-5-yl-κN1)methylene]-2H-pyrrol-5-yl-κN]ethenyl]phenoxy]-N-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]acetamidato]difluoroboron
CAS Number:
235439-04-0
Molecular Formula:
C33H32BF2N5O6
Molecular Weight:
643.4449
IUPAC Name:
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate
InChI:
InChI=1S/C33H32BF2N5O6/c35-34(36)39-24(11-12-25(39)21-26-13-16-29(40(26)34)28-5-4-20-37-28)10-7-23-8-14-27(15-9-23)46-22-30(42)38-19-3-1-2-6-33(45)47-41-31(43)17-18-32(41)44/h4-5,7-16,20-21,37H,1-3,6,17-19,22H2,(H,38,42)/b10-7+
InChI Key:
CDXXFTJLAKSQSR-JXMROGBWSA-N
SMILES:
O=C(COc1ccc(cc1)/C=C/C1=[N+]2C(=Cc3n([B-]2(F)F)c(cc3)c2[nH]ccc2)C=C1)NCCCCCC(=O)ON1C(=O)CCC1=O
Properties
Complexity:
1340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
643.241g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
643.455g/mol
Monoisotopic Mass:
643.241g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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