1,4-diazatriphenylene

• ChemBase ID: 139138
• Molecular Formular: C16H10N2
• Molecular Mass: 230.264
• Monoisotopic Mass: 230.08439833
• SMILES: c1ccc2c(c1)c1ccccc1c1c2nccn1
• Canonical SMILES: c1ccc2c(c1)c1ccccc1c1c2nccn1
• InChI: InChI=1S/C16H10N2/c1-3-7-13-11(5-1)12-6-2-4-8-14(12)16-15(13)17-9-10-18-16/h1-10H
• InChIKey: KBBSSGXNXGXONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazatriphenylene
• IUPAC Traditional name: 1,4-diazatriphenylene
• Synonyms: 1,4-Diazatriphenylene; Dibenzo[f,h]quinoxaline

Database IDs

• CAS Number: 217-68-5
• MDL Number: MFCD00114919
• PubChem SID: 162233387; 24880591
• PubChem CID: 252644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2780318
• LogD (pH = 7.4): 3.2780318
• Log P: 3.2780318
• Molar Refractivity: 70.3508 cm^3
• Polarizability: 31.458912 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

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

• Empirical Formula (Hill Notation): C16H10N2

DETAILS

Sigma Aldrich - 570761

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