3-(anthracen-9-yl)-1-[3-(anthracen-9-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol

• ChemBase ID: 141512
• Molecular Formular: C48H30O2
• Molecular Mass: 638.7506
• Monoisotopic Mass: 638.2245802
• SMILES: c1ccc2c(c1)cc1ccccc1c2c1cc2ccccc2c(c1O)c1c2ccccc2cc(c1O)c1c2ccccc2cc2c1cccc2
• Canonical SMILES: Oc1c(c2ccccc2cc1c1c2ccccc2cc2c1cccc2)c1c(O)c(cc2c1cccc2)c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C48H30O2/c49-47-41(43-35-19-7-1-13-29(35)25-30-14-2-8-20-36(30)43)27-33-17-5-11-23-39(33)45(47)46-40-24-12-6-18-34(40)28-42(48(46)50)44-37-21-9-3-15-31(37)26-32-16-4-10-22-38(32)44/h1-28,49-50H
• InChIKey: XJKZPSCYLJRHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(anthracen-9-yl)-1-[3-(anthracen-9-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
• IUPAC Traditional name: 3-(anthracen-9-yl)-1-[3-(anthracen-9-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
• Synonyms: (R)-3,3′-Di-9-anthracenyl-[1,1′-binaphthalene]-2,2′-diol; (R)-3,3′-Di-9-anthracenyl-1,1′-bi-2-naphthol; (S)-3,3′-Di-9-anthracenyl-1,1′-bi-2-naphthol; (R)-3,3′-二-9-蒽基-[1,1′-联萘]-2,2′-二醇; (R)-3,3′-二-9-蒽基-1,1′-二-2-萘酚; (S)-3,3′-二-9-蒽基-1,1′-二-2-萘酚

Database IDs

• CAS Number: 361342-49-6; 361342-50-9
• MDL Number: MFCD09027270
• PubChem SID: 162235746
• PubChem CID: 10304836

CALCULATED PROPERTIES

• Acid pKa: 8.532152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 12.244251
• LogD (pH = 7.4): 12.213658
• Log P: 12.244652
• Molar Refractivity: 204.1296 cm^3
• Polarizability: 90.89016 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 125-130 °C; 239-242 °C
• Optical Rotation: [α]22/D +202°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-40
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H351
• GHS Precautionary statements: P261-P281-P305 + P351 + P338; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C48H30O2

DETAILS

Sigma Aldrich - 695726

General description
Purity excludes solvent of crystallization. May contain up to 5% Dichloromethane.
Packaging
100, 500 mg in glass bottle

Sigma Aldrich - 717746

Packaging
100, 500 mg in glass bottle