9-[9H-fluoren-9-yl(phenyl)methylidene]-9H-fluorene; benzene

• ChemBase ID: 148279
• Molecular Formular: C39H27
• Molecular Mass: 495.63168
• Monoisotopic Mass: 495.21127586
• SMILES: c1ccccc1.c1ccc(cc1)/C(=C\1/c2ccccc2c2c1cccc2)/[C]1c2ccccc2c2c1cccc2
• Canonical SMILES: c1ccccc1.c1ccc(cc1)/C(=C/1\c2ccccc2c2c1cccc2)/[C]1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C33H21.C6H6/c1-2-12-22(13-3-1)31(32-27-18-8-4-14-23(27)24-15-5-9-19-28(24)32)33-29-20-10-6-16-25(29)26-17-7-11-21-30(26)33;1-2-4-6-5-3-1/h1-21H;1-6H
• InChIKey: JLJWIVHYUCBSRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[9H-fluoren-9-yl(phenyl)methylidene]-9H-fluorene; benzene
• IUPAC Traditional name: 9-[9H-fluoren-9-yl(phenyl)methylidene]fluorene; benzene
• Synonyms: α,γ-Bisdiphenylene-β-phenylallyl; BDPA complex with benzene(1:1), free radical; α,γ-双二亚苯基-β-苯基烯丙基; BDPA 苯自由基络合物 (1:1)

Database IDs

• CAS Number: 35585-94-5
• MDL Number: MFCD00001160
• PubChem SID: 24849237; 162242455
• PubChem CID: 16211311

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.9781
• LogD (pH = 7.4): 8.9781
• Log P: 8.9781
• Molar Refractivity: 145.9916 cm^3
• Polarizability: 55.856697 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 210 °C (dec.)(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C39H27

DETAILS

Sigma Aldrich - 152560

Frequently Asked Questions
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Packaging
100 mg in glass bottle