4,7-diphenyl-1,10-phenanthroline

• ChemBase ID: 105419
• Molecular Formular: C24H16N2
• Molecular Mass: 332.39724
• Monoisotopic Mass: 332.13134852
• SMILES: c1ccc(cc1)c1c2ccc3c(ccnc3c2ncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccnc2c1ccc1c2nccc1c1ccccc1
• InChI: InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H
• InChIKey: DHDHJYNTEFLIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-diphenyl-1,10-phenanthroline
• IUPAC Traditional name: 4,7-diphenyl-1,10-phenanthroline
• Synonyms: BPhen; Bathophenanthroline; 4,7-Diphenyl-1,10-phenanthroline; BATHOPHENANTHROLINE; 4,7-Diphenyl-1,10-phenanthroline; 4,7-二苯基-1,10-菲罗啉; 红菲咯啉

Database IDs

• CAS Number: 1662-01-7
• EC Number: 216-767-1
• MDL Number: MFCD00004976
• Beilstein Number: 261048
• PubChem SID: 162092504; 24847379; 24848094
• PubChem CID: 72812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.500036
• LogD (pH = 7.4): 5.581845
• Log P: 5.583006
• Molar Refractivity: 104.173 cm^3
• Polarizability: 46.07427 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 218-220 °C(lit.); 218-222 °C; 218-222°C
• Orbital energy: HOMO 6.4 eV; LUMO 3 eV

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: SF8427000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0%; ≥99.0% (NT); 97%; 98+%
• Quality: for spectrophotometric det. of Fe in serum
• OLED Device Performance: ITO/MoO3/NPD/Alq3/BPhen/LiF/Al4• Color: green• Max. Luminance: 20000 Cd/m2• Max. EQE: 1.2 %• Turn-On Voltage: 2.8 V; ITO/NPD/Alq3/BPhen/LiF/Al4• Color: green• Max. Luminance: 19000 Cd/m2• Max. EQE: 1.16 %• Turn-On Voltage: 6.6 V; ITO/PEDOT:PSS/NPD/Alq3/BPhen/LiF/Al4• Color: green• Max. Luminance: 14000 Cd/m2• Max. EQE: 1.44 %• Turn-On Voltage: 5 V; ITO/PEDOT:PSS/PVK:Ir(mppy)2 (6wt%)/BPhen/LiF:Al5• Color: green• Max. Luminance: 10000 Cd/m2• Max. EQE: 1.1 %• Turn-On Voltage: 3.8 V; ITO/TCTA/Ir(ppy)3/BPhen/LiF/Al6• Color: green• Max. Luminance: 300000 Cd/m2• Max. EQE: 19 %• Turn-On Voltage: 2.6 V; PEDOT:PSS/MoO3/NPD/Alq3/BPhen/LiF/Al4• Color: green• Max. Luminance: 15000 Cd/m2• Max. EQE: 1.71 %• Turn-On Voltage: 2.3 V
• Empirical Formula (Hill Notation): C24H16N2

DETAILS

MP Biomedicals - 02190157

Crystalline
Used for colorimetric iron determinations.

MP Biomedicals - 05212086

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 133159

Application
Used as a bidentate ligand1,2 and for the determination of iron.3
Packaging
1 g in glass bottle
500 mg in glass bottle

Sigma Aldrich - 11880

Other Notes
For the determination of iron in serum, in urine;1 for the determination of iron(II) in presence of iron(III);2,3 for the determination of total iron.4

REFERENCES

• Reagent for iron.