3-[2-(diphenyl-1,2,4-triazin-3-yl)pyridin-4-yl]-5,6-diphenyl-1,2,4-triazine

• ChemBase ID: 137621
• Molecular Formular: C35H23N7
• Molecular Mass: 541.60402
• Monoisotopic Mass: 541.20149377
• SMILES: c1ccc(cc1)c1c(nnc(n1)c1ccnc(c1)c1nc(c(nn1)c1ccccc1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc(nc1c1ccccc1)c1ccnc(c1)c1nnc(c(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H23N7/c1-5-13-24(14-6-1)30-32(26-17-9-3-10-18-26)39-41-34(37-30)28-21-22-36-29(23-28)35-38-31(25-15-7-2-8-16-25)33(40-42-35)27-19-11-4-12-20-27/h1-23H
• InChIKey: VPFRKCLANRPJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(diphenyl-1,2,4-triazin-3-yl)pyridin-4-yl]-5,6-diphenyl-1,2,4-triazine
• IUPAC Traditional name: 3-[2-(diphenyl-1,2,4-triazin-3-yl)pyridin-4-yl]-5,6-diphenyl-1,2,4-triazine
• Synonyms: 2,4-BDTP; 3,3′-(2,4-Pyridinediyl)bis(5,6-diphenyl-1,2,4-triazine); 2,4-Bis(5,6-diphenyl-1,2,4-triazin-3-yl)pyridine; 2,4-双(5,6-二苯基-1,2,4-三嗪-3-基)吡啶; 3,3′-(2,4-吡啶二基)双(5,6-二苯基-1,2,4-三嗪)

Database IDs

• CAS Number: 35171-26-7
• EC Number: 252-417-4
• MDL Number: MFCD00012401
• Beilstein Number: 1194034
• PubChem SID: 162231883; 24848893
• PubChem CID: 118779

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 7.8862467
• LogD (pH = 7.4): 7.886248
• Log P: 7.886248
• Molar Refractivity: 186.4633 cm^3
• Polarizability: 68.91842 Å^3
• Polar Surface Area: 90.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 293-295 °C

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: ≥98.0% (CHN); 98%
• Empirical Formula (Hill Notation): C35H23N7

DETAILS

Sigma Aldrich - 14824

Other Notes
Most sensitive ferroin-type colorimetric reagent for the extraction-spectrophotometric determination of Fe(II) and Cu(I).1
Packaging
1 g in glass bottle