9,9-bis(2-ethylhexyl)-2,7-diiodo-9H-fluorene

• ChemBase ID: 136690
• Molecular Formular: C29H40I2
• Molecular Mass: 642.43684
• Monoisotopic Mass: 642.12194728
• SMILES: CCCCC(CC)CC1(c2cc(ccc2c2c1cc(cc2)I)I)CC(CC)CCCC
• Canonical SMILES: CCCCC(CC1(CC(CCCC)CC)c2cc(I)ccc2c2c1cc(I)cc2)CC
• InChI: InChI=1S/C29H40I2/c1-5-9-11-21(7-3)19-29(20-22(8-4)12-10-6-2)27-17-23(30)13-15-25(27)26-16-14-24(31)18-28(26)29/h13-18,21-22H,5-12,19-20H2,1-4H3
• InChIKey: BKFQJJIOFQOZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,9-bis(2-ethylhexyl)-2,7-diiodo-9H-fluorene
• IUPAC Traditional name: 9,9-bis(2-ethylhexyl)-2,7-diiodofluorene
• Synonyms: 9,9-Bis(2-ethylhexyl)-2,7-diiodo-9H-fluorene; 9,9-双(2-乙基己基)-2,7-二碘-9H-芴

Database IDs

• CAS Number: 278176-08-2
• MDL Number: MFCD03427151
• PubChem SID: 162230960; 24879443
• PubChem CID: 4351134

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.092836
• LogD (pH = 7.4): 12.092836
• Log P: 12.092836
• Molar Refractivity: 165.4257 cm^3
• Polarizability: 61.62444 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.381 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6060(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): C29H40I2