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

• ChemBase ID: 136714
• Molecular Formular: C35H46
• Molecular Mass: 466.73974
• Monoisotopic Mass: 466.35995147
• SMILES: CCCCC(CC)CC1(c2cc(ccc2c2c1cc(cc2)C#CC)C#CC)CC(CC)CCCC
• Canonical SMILES: CCCCC(CC1(CC(CCCC)CC)c2cc(C#CC)ccc2c2c1cc(C#CC)cc2)CC
• InChI: InChI=1S/C35H46/c1-7-13-17-27(11-5)25-35(26-28(12-6)18-14-8-2)33-23-29(15-9-3)19-21-31(33)32-22-20-30(16-10-4)24-34(32)35/h19-24,27-28H,7-8,11-14,17-18,25-26H2,1-6H3
• InChIKey: ZXEXPTZCRVWEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,9-bis(2-ethylhexyl)-2,7-bis(prop-1-yn-1-yl)-9H-fluorene
• IUPAC Traditional name: 9,9-bis(2-ethylhexyl)-2,7-bis(prop-1-yn-1-yl)fluorene
• Synonyms: 9,9-Di(2′-ethylhexyl)-2,7-di-1-propynyl-9H-fluorene; 9,9-二(2′-乙基己基)-2,7-二-1-丙炔基-9H-芴

Database IDs

• CAS Number: 278176-13-9
• MDL Number: MFCD03427155
• PubChem SID: 24879163; 162230984
• PubChem CID: 16217095

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.209478
• LogD (pH = 7.4): 12.209478
• Log P: 12.209478
• Molar Refractivity: 160.0469 cm^3
• Polarizability: 60.87341 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: >0.991 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5760(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): C35H46

DETAILS

Sigma Aldrich - 555029

Application
Precursor for light-emitting polymer.