5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase ID: 158636
• Molecular Formular: C26H26N2O2S
• Molecular Mass: 430.56184
• Monoisotopic Mass: 430.17149908
• SMILES: CC1(CCN2CCC(c3c2c1cc1c3oc(=O)c(c1)c1nc2ccccc2s1)(C)C)C
• Canonical SMILES: O=c1oc2c(cc1c1sc3c(n1)cccc3)cc1c3c2C(C)(C)CCN3CCC1(C)C
• InChI: InChI=1S/C26H26N2O2S/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: MSDMPJCOOXURQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC Traditional name: coumarin 545T
• Synonyms: 10-(2-Benzothiazolyl)-2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H,11H-(1)benzopyropyrano(6,7-8-I,j)quinolizin-11-one

Database IDs

• CAS Number: 155306-71-1
• MDL Number: MFCD03427187
• PubChem SID: 24879682; 162252772
• PubChem CID: 5112805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.217176
• LogD (pH = 7.4): 6.220269
• Log P: 6.220309
• Molar Refractivity: 124.8458 cm^3
• Polarizability: 48.61037 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 230-232 °C(lit.)
• Absorption Wavelength: λmax 478 nm in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C26H26N2O2S

DETAILS

Sigma Aldrich - 557595

Application
Green dopant for OLED applications
Features and Benefits
Fluorescent dye
This sterically hindered coumarine dopant is an excellent choice for a green dopant for use in passive-matrix OLEDs.
Packaging
500 mg in poly bottle