1-[2-hydroxy-3-(phenanthren-9-yl)naphthalen-1-yl]-3-(phenanthren-9-yl)naphthalen-2-ol

• ChemBase ID: 142713
• Molecular Formular: C48H30O2
• Molecular Mass: 638.7506
• Monoisotopic Mass: 638.2245802
• SMILES: c1ccc2c(c1)cc(c1c2cccc1)c1cc2ccccc2c(c1O)c1c2ccccc2cc(c1O)c1cc2ccccc2c2c1cccc2
• Canonical SMILES: Oc1c(c2c3ccccc3cc(c2O)c2cc3ccccc3c3c2cccc3)c2ccccc2cc1c1cc2ccccc2c2c1cccc2
• InChI: InChI=1S/C48H30O2/c49-47-43(41-25-29-13-1-5-17-33(29)37-21-9-11-23-39(37)41)27-31-15-3-7-19-35(31)45(47)46-36-20-8-4-16-32(36)28-44(48(46)50)42-26-30-14-2-6-18-34(30)38-22-10-12-24-40(38)42/h1-28,49-50H
• InChIKey: XYUOTCUHTHQCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-3-(phenanthren-9-yl)naphthalen-1-yl]-3-(phenanthren-9-yl)naphthalen-2-ol
• IUPAC Traditional name: 1-[2-hydroxy-3-(phenanthren-9-yl)naphthalen-1-yl]-3-(phenanthren-9-yl)naphthalen-2-ol
• Synonyms: (R)-9-Phenanthryl BINOL; (R)-3,3′-Di-9-phenanthrenyl-1,1′-bi-2-naphthol; (R)-9-菲基 BINOL; (R)-3,3′-二-9-菲基-1,1′-二-2-萘酚

Database IDs

• MDL Number: MFCD09027269
• PubChem SID: 162236939
• PubChem CID: 44886956

CALCULATED PROPERTIES

• Acid pKa: 8.590027
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 12.244302
• LogD (pH = 7.4): 12.217437
• Log P: 12.244652
• Molar Refractivity: 204.1296 cm^3
• Polarizability: 90.8883 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 192-202 °C
• Optical Rotation: [α]22/D +62°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C48H30O2

DETAILS

Sigma Aldrich - 700673

Packaging
100, 500 mg in glass bottle