9,9-bis(3,7-dimethyloctyl)-2,7-bis(prop-1-yn-1-yl)-9H-fluorene

• ChemBase ID: 144727
• Molecular Formular: C39H54
• Molecular Mass: 522.84606
• Monoisotopic Mass: 522.42255173
• SMILES: CC#Cc1ccc2c(c1)C(c1c2ccc(c1)C#CC)(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C
• Canonical SMILES: CC(CCCC(C)C)CCC1(CCC(CCCC(C)C)C)c2cc(ccc2c2c1cc(cc2)C#CC)C#CC
• InChI: InChI=1S/C39H54/c1-9-13-33-19-21-35-36-22-20-34(14-10-2)28-38(36)39(37(35)27-33,25-23-31(7)17-11-15-29(3)4)26-24-32(8)18-12-16-30(5)6/h19-22,27-32H,11-12,15-18,23-26H2,1-8H3
• InChIKey: ZNUBKBKYSFWKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,9-bis(3,7-dimethyloctyl)-2,7-bis(prop-1-yn-1-yl)-9H-fluorene
• IUPAC Traditional name: 9,9-bis(3,7-dimethyloctyl)-2,7-bis(prop-1-yn-1-yl)fluorene
• Synonyms: 9,9-Di(3′,7′-dimethyloctyl)-2,7-di-1-propynyl-9H-fluorene; 9,9-二(3′,7′-二甲基辛基)-2,7-二-1-丙炔基-9H-芴

Database IDs

• CAS Number: 278176-14-0
• MDL Number: MFCD03427154
• PubChem SID: 24879162; 162238939
• PubChem CID: 4647604

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 13.672654
• LogD (pH = 7.4): 13.672654
• Log P: 13.672654
• Molar Refractivity: 178.3461 cm^3
• Polarizability: 68.26017 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 0.970 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5640(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Empirical Formula (Hill Notation): C39H54

DETAILS

Sigma Aldrich - 555010

Application
Precursor for light-emitting polymer.
Packaging
500 mg in glass bottle