1-{2-hydroxy-3-[2,4,6-tris(propan-2-yl)phenyl]naphthalen-1-yl}-3-[2,4,6-tris(propan-2-yl)phenyl]naphthalen-2-ol

• ChemBase ID: 140784
• Molecular Formular: C50H58O2
• Molecular Mass: 690.99432
• Monoisotopic Mass: 690.4436811
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)c1cc2ccccc2c(c1O)c1c2ccccc2cc(c1O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(C)C
• Canonical SMILES: Oc1c(cc2c(c1c1c(O)c(cc3c1cccc3)c1c(cc(cc1C(C)C)C(C)C)C(C)C)cccc2)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C50H58O2/c1-27(2)35-23-39(29(5)6)45(40(24-35)30(7)8)43-21-33-17-13-15-19-37(33)47(49(43)51)48-38-20-16-14-18-34(38)22-44(50(48)52)46-41(31(9)10)25-36(28(3)4)26-42(46)32(11)12/h13-32,51-52H,1-12H3
• InChIKey: BCAHCEFAVPAFSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-hydroxy-3-[2,4,6-tris(propan-2-yl)phenyl]naphthalen-1-yl}-3-[2,4,6-tris(propan-2-yl)phenyl]naphthalen-2-ol
• IUPAC Traditional name: 1-[2-hydroxy-3-(2,4,6-triisopropylphenyl)naphthalen-1-yl]-3-(2,4,6-triisopropylphenyl)naphthalen-2-ol
• Synonyms: (1R)-3,3′-Bis[2,4,6-tris(1-methylethyl)phenyl]-1,1′-binaphthalene-2,2′-diol; (R)-3,3′-Bis(2,4,6-triisopropylphenyl)-1,1′-bi-2-naphthol; (1S)-3,3′-Bis[2,4,6-tris(1-methylethyl)phenyl]-1,1′-binaphthalene-2,2′-diol; (S)-3,3′-Bis(2,4,6-triisopropylphenyl)-1,1′-bi-2-naphthol; (1R)-3,3′-双[2,4,6-三(1-甲基乙基)苯基]-1,1′-联萘-2,2′-二酚; (R)-3,3′-双(2,4,6-三异丙基苯基)-1,1′-二-2-萘酚; (1S)-3,3′-双[2,4,6-三(1-甲基乙基)苯基]-1,1′-联萘-2,2′-二酚; (S)-3,3′-双(2,4,6-三异丙基苯基)-1,1′-联-2-萘酚

Database IDs

• CAS Number: 247123-09-7; 908338-44-3
• MDL Number: MFCD11045378
• PubChem SID: 162235024
• PubChem CID: 9833377

CALCULATED PROPERTIES

• Acid pKa: 8.701245
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 15.756528
• LogD (pH = 7.4): 15.735623
• Log P: 15.7568
• Molar Refractivity: 223.4736 cm^3
• Polarizability: 92.75328 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.5% (HPLC); 96%
• Optical Purity: ee: ≥98.0%; ee: ≥99.0
• Empirical Formula (Hill Notation): C50H58O2

DETAILS

Sigma Aldrich - 690007

Packaging
100, 500 mg in glass bottle

Sigma Aldrich - 690112

Packaging
100, 500 mg in glass bottle