Home > Compound List > Compound details
243670-15-7 molecular structure
click picture or here to close

2,5-dioxopyrrolidin-1-yl 4-[(19-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutoxy}-9,22-dioxoheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaen-6-yl)oxy]butanoate

ChemBase ID: 153186
Molecular Formular: C44H32N2O12
Molecular Mass: 780.73108
Monoisotopic Mass: 780.19552447
SMILES and InChIs

SMILES:
c1cc2c3c(c1)C(=O)c1cc(ccc1c3c1cccc3c1c2c1ccc(cc1C3=O)OCCCC(=O)ON1C(=O)CCC1=O)OCCCC(=O)ON1C(=O)CCC1=O
Canonical SMILES:
O=C(ON1C(=O)CCC1=O)CCCOc1ccc2c(c1)C(=O)c1c3c2c2cccc4c2c(c3ccc1)c1ccc(cc1C4=O)OCCCC(=O)ON1C(=O)CCC1=O
InChI:
InChI=1S/C44H32N2O12/c47-33-15-16-34(48)45(33)57-37(51)9-3-19-55-23-12-14-26-31(21-23)43(53)29-7-1-5-27-39-25-13-11-24(56-20-4-10-38(52)58-46-35(49)17-18-36(46)50)22-32(25)44(54)30-8-2-6-28(42(30)39)40(26)41(27)29/h1-2,5-8,11-14,21-22H,3-4,9-10,15-20H2
InChIKey:
CDBVPXLQWBQDPN-UHFFFAOYSA-N

Cite this record

CBID:153186 http://www.chembase.cn/molecule-153186.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl 4-[(19-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutoxy}-9,22-dioxoheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaen-6-yl)oxy]butanoate
2,5-dioxopyrrolidin-1-yl 4-[(19-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutoxy}-9,22-dioxoheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,20,23,25-tridecaen-6-yl)oxy]butanoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl 4-[(19-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutoxy}-9,22-dioxoheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaen-6-yl)oxy]butanoate
2,5-dioxopyrrolidin-1-yl 4-[(19-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutoxy}-9,22-dioxoheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,20,23,25-tridecaen-6-yl)oxy]butanoate
Synonyms
Di(N-succinimidyl) 4,4′-[(8,16-dihydro-8,16-dioxodibenzo[a,j]perylene-2,10-diyl)dioxy]dibutyrate
4,4′-[(8,16-Dihydro-8,16-dioxodibenzo[a,j]perylene-2,10-diyl)dioxy]dibutyric acid di(N-succinimidyl ester)
1,1'-[(8,16-Dihydro-8,16-dioxodibenzo[a,j]perylene-2,10-diyl)bis[oxy(1-oxo-4,1-butanediyl)oxy]]bis-2,5-pyrrolidinedione
CAS Number
243670-15-7
MDL Number
MFCD07370106
PubChem SID
162247325
24873371
PubChem CID
9853753

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9853753 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.408081  H Acceptors 10 
H Donor LogD (pH = 5.5) 4.6500072 
LogD (pH = 7.4) 4.6500072  Log P 4.6500072 
Molar Refractivity 203.3778 cm3 Polarizability 83.34232 Å3
Polar Surface Area 179.96 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
188-192 °C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95.0% (CHN) expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
suitable for fluorescence expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C44H32N2O12 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 50512 external link
Analysis Note
luminescence: Emax 668 nm (Exc.: 623 nm in chloroform)
Other Notes
Highly photostable, NIR fluorescent label (amine reactive) with larger Stokes shift than is usual for cyanine dyes and which is maximally excited (max CHCl3 620 nm) by He-Ne laser (630 nm) or diode laser (635 nm)1
Toronto Research Chemicals - D448885 external link
Far-red dibenzo[a,j]perylene-8,16-dione dye derivative used as a fluorescent enzyme substrate and tags for biomolecules.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Deady, L. et al.: Synth. Comm, 20, 803 (2000)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle