12-[(1E)-2-{4-[({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}carbamoyl)methoxy]phenyl}ethenyl]-2,2-difluoro-4-(1H-pyrrol-2-yl)-1λ⁵,3-diaza-2-boratricyclo[7.3.0.0³,⁷]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide

Compound number:
MolPort-039-101-318
CAS number: 235439-04-0
IUPAC:
12-[(1E)-2-{4-[({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}carbamoyl)methoxy]phenyl}ethenyl]-2,2-difluoro-4-(1H-pyrrol-2-yl)-1λ⁵,3-diaza-2-boratricyclo[7.3.0.0³,⁷]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
IUPAC traditional:
12-[(1E)-2-{4-[({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}carbamoyl)methoxy]phenyl}ethenyl]-2,2-difluoro-4-(1H-pyrrol-2-yl)-1λ⁵,3-diaza-2-boratricyclo[7.3.0.0³,⁷]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
SMILES:
F[B-]1(F)n2c(ccc2-c2ccc[nH]2)C=C2C=CC(\C=C\c3ccc(OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)cc3)=[N+]12 |c:17,t:15,49|
InChI key:
CDXXFTJLAKSQSR-JXMROGBWSA-N
Molecular formula:
C33H32BF2N5O6
Molecular weight: 643.45
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Supplier Catalogue Data


Catalog: Screening compound Ships out: 5 business days Purity: >90%
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More Information

Compound Identifiers
Compound number: MolPort-039-101-318
CAS number: 235439-04-0

Names, Synonyms and 3rd Party Identifiers
Name: ZINC000197570715
BDY 650-X, SE

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

Calculated Properties
Molecular formula: C33H32BF2N5O6
Molecular weight: 643.45

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2019 MolPort, v3.17, release date 23-09-2019 12:00 (+0200). All rights reserved.
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