3-(2-{3,5-bis[2-(9-ethyl-9H-carbazol-3-yl)ethenyl]phenyl}ethenyl)-9-ethyl-9H-carbazole

• ChemBase ID: 140895
• Molecular Formular: C54H45N3
• Molecular Mass: 735.9552
• Monoisotopic Mass: 735.36134846
• SMILES: CCn1c2c(c3c1cccc3)cc(cc2)/C=C/c1cc(cc(c1)/C=C/c1cc2c(n(c3c2cccc3)CC)cc1)/C=C/c1cc2c(n(c3c2cccc3)CC)cc1
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)/C=C/c1cc(/C=C/c2ccc3c(c2)c2ccccc2n3CC)cc(c1)/C=C/c1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C54H45N3/c1-4-55-49-16-10-7-13-43(49)46-34-37(25-28-52(46)55)19-22-40-31-41(23-20-38-26-29-53-47(35-38)44-14-8-11-17-50(44)56(53)5-2)33-42(32-40)24-21-39-27-30-54-48(36-39)45-15-9-12-18-51(45)57(54)6-3/h7-36H,4-6H2,1-3H3
• InChIKey: JWTJCIYHZFCEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3,5-bis[2-(9-ethyl-9H-carbazol-3-yl)ethenyl]phenyl}ethenyl)-9-ethyl-9H-carbazole
• IUPAC Traditional name: 3-(2-{3,5-bis[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl}ethenyl)-9-ethylcarbazole
• Synonyms: TECEB; 1,3,5-Tris(2-(9-ethylcabazol-3-yl)ethylene)benzene; 1,3,5-Tris(2-(9-ethylcabazyl-3)ethylene)benzene; 1,3,5-三(2-(9-乙基咔唑-3-基)乙烯)苯; 1,3,5-三(2-(9-乙基咔唑基-3)乙烯)苯

Database IDs

• CAS Number: 848311-04-6
• MDL Number: MFCD08276818
• PubChem SID: 24884542; 162235133
• PubChem CID: 16218121

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 14.087141
• LogD (pH = 7.4): 14.087141
• Log P: 14.087141
• Molar Refractivity: 243.6009 cm^3
• Polarizability: 99.78576 Å^3
• Polar Surface Area: 14.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 337 nm; λem 416 nm in chloroform
• Orbital energy: HOMO 5.2 eV; LUMO 2.8 eV

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C54H45N3

DETAILS

Sigma Aldrich - 661732

Packaging
500 mg in glass bottle