5,12-bis(2-phenylethynyl)tetracene

• ChemBase ID: 125467
• Molecular Formular: C34H20
• Molecular Mass: 428.5226
• Monoisotopic Mass: 428.15650064
• SMILES: C(#Cc1ccccc1)c1c2ccccc2c(C#Cc2ccccc2)c2cc3ccccc3cc12
• Canonical SMILES: c1ccc(cc1)C#Cc1c2ccccc2c(c2c1cc1ccccc1c2)C#Cc1ccccc1
• InChI: InChI=1S/C34H20/c1-3-11-25(12-4-1)19-21-31-29-17-9-10-18-30(29)32(22-20-26-13-5-2-6-14-26)34-24-28-16-8-7-15-27(28)23-33(31)34/h1-18,23-24H
• InChIKey: OUHYGBCAEPBUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,12-bis(2-phenylethynyl)tetracene
• IUPAC Traditional name: 5,12-bis(2-phenylethynyl)tetracene
• Synonyms: 5,12-Bis(phenylethynyl)tetracene; 5,12-Bis(phenylethynyl)naphthacene; BPEN; 5,12-Bis(phenylethynyl)naphthacene; 5,12-双(苯乙炔基)并四苯

Database IDs

• CAS Number: 18826-29-4
• EC Number: 242-605-4
• MDL Number: MFCD00012052
• PubChem SID: 162219817; 24870700
• PubChem CID: 87816
• Chemspider ID: 79226
• Wikipedia Title: 5,12-Bis(phenylethynyl)naphthacene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.183815
• LogD (pH = 7.4): 9.183815
• Log P: 9.183815
• Molar Refractivity: 131.0818 cm^3
• Polarizability: 57.79297 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 248 °C (dec.)(lit.)
• Absorption Wavelength: λmax 550 nm

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

Product Information

• Purity: 85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C34H20

DETAILS

Sigma Aldrich - 471151

Application
An n-channel organic semiconductor.1
Packaging
1 g in glass bottle