6-{13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl}hexyl 2-methylprop-2-enoate

• ChemBase ID: 172710
• Molecular Formular: C28H25NO4S
• Molecular Mass: 471.5674
• Monoisotopic Mass: 471.15042929
• SMILES: c1ccc2c(c1)c1c3c(s2)ccc2c3c(cc1)c(=O)n(c2=O)CCCCCCOC(=O)C(=C)C
• Canonical SMILES: O=C(C(=C)C)OCCCCCCn1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c(s3)cccc1
• InChI: InChI=1S/C28H25NO4S/c1-17(2)28(32)33-16-8-4-3-7-15-29-26(30)20-12-11-19-18-9-5-6-10-22(18)34-23-14-13-21(27(29)31)24(20)25(19)23/h5-6,9-14H,1,3-4,7-8,15-16H2,2H3
• InChIKey: XNJOKDMYYIVABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl}hexyl 2-methylprop-2-enoate
• IUPAC Traditional name: 6-{13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl}hexyl 2-methylprop-2-enoate
• Synonyms: 2-Methyl-2-propenoic Acid 6-(1,3-Dioxo-1H-thioxantheno[2,1,9-def]isoquinolin-2(3H)-yl)hexyl Ester; HYGMA Monomer; 2-(6-Methacryloyloxyhexyl)thioxantheno[2,1,9-dej]isoquinoline-1,3-dione Monomer

Database IDs

• CAS Number: 450387-14-1
• PubChem SID: 164228620
• PubChem CID: 23546499

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.371965
• LogD (pH = 7.4): 6.371965
• Log P: 6.371965
• Molar Refractivity: 135.5846 cm^3
• Polarizability: 53.86497 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M225895

A fluorescent dye monomer.

REFERENCES

• Landfester, K., et al.: Macromolecules, 32, 5222 (1999)
• Antonietti, M., et al.: Prog. Polym. Sci., 27, 689 (1999)