1-azatriphenylene

• ChemBase ID: 158755
• Molecular Formular: C17H11N
• Molecular Mass: 229.27594
• Monoisotopic Mass: 229.08914936
• SMILES: c1ccc2c(c1)c1ccccc1c1c2cccn1
• Canonical SMILES: c1ccc2c(c1)c1ccccc1c1c2cccn1
• InChI: InChI=1S/C17H11N/c1-2-7-14-12(6-1)13-8-3-4-9-15(13)17-16(14)10-5-11-18-17/h1-11H
• InChIKey: RIYPENPUNLHEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azatriphenylene
• IUPAC Traditional name: 1-azatriphenylene
• Synonyms: 1-Aza-triphenylene; Dibenzo[f,h]quinoline

Database IDs

• CAS Number: 217-65-2
• MDL Number: MFCD03701617
• PubChem SID: 24880590; 162252891
• PubChem CID: 3593281

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1075606
• LogD (pH = 7.4): 4.109825
• Log P: 4.109854
• Molar Refractivity: 72.8797 cm^3
• Polarizability: 32.459507 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 184.0-185.9 °C(lit.)
• Absorption Wavelength: λmax 257 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): C17H11N

DETAILS

Sigma Aldrich - 570753

Application
Used in the preparation of near infrared luminescent metal (Yb3+, Nd3+, Er3+) azatriphenylene complexes.
Packaging
250 mg in glass bottle