9,9-didodecyl-2,7-diiodo-9H-fluorene

• ChemBase ID: 144625
• Molecular Formular: C37H56I2
• Molecular Mass: 754.64948
• Monoisotopic Mass: 754.24714779
• SMILES: CCCCCCCCCCCCC1(c2cc(ccc2c2c1cc(cc2)I)I)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(I)ccc2c2c1cc(I)cc2
• InChI: InChI=1S/C37H56I2/c1-3-5-7-9-11-13-15-17-19-21-27-37(28-22-20-18-16-14-12-10-8-6-4-2)35-29-31(38)23-25-33(35)34-26-24-32(39)30-36(34)37/h23-26,29-30H,3-22,27-28H2,1-2H3
• InChIKey: JSGWQGOESBTDEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,9-didodecyl-2,7-diiodo-9H-fluorene
• IUPAC Traditional name: 9,9-didodecyl-2,7-diiodofluorene
• Synonyms: 2,7-Diiodo-9,9-Diiododecane-9H-fluorene; 2,7-Diiodo-9,9-di(iododecyl)-9H-fluorene; 2,7-二碘-9,9-二(十二烷基)-9H-芴

Database IDs

• CAS Number: 278176-07-1
• MDL Number: MFCD03427150
• PubChem SID: 162238837; 24879442
• PubChem CID: 4075331

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 15.964485
• LogD (pH = 7.4): 15.964485
• Log P: 15.964485
• Molar Refractivity: 202.3385 cm^3
• Polarizability: 76.308235 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 35-39 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: C((CH2)11CH3)2(C6H3I)2

DETAILS

Sigma Aldrich - 554928

Packaging
500 mg in glass bottle