2,8-dibromo-6,6,12,12-tetraoctyl-6H,12H-indeno[1,2-b]fluorene

• ChemBase ID: 142932
• Molecular Formular: C52H76Br2
• Molecular Mass: 860.96784
• Monoisotopic Mass: 858.43137643
• SMILES: CCCCCCCCC1(c2cc(ccc2c2c1cc1c(c2)C(c2c1ccc(c2)Br)(CCCCCCCC)CCCCCCCC)Br)CCCCCCCC
• Canonical SMILES: CCCCCCCCC1(CCCCCCCC)c2cc3c4ccc(cc4C(c3cc2c2c1cc(Br)cc2)(CCCCCCCC)CCCCCCCC)Br
• InChI: InChI=1S/C52H76Br2/c1-5-9-13-17-21-25-33-51(34-26-22-18-14-10-6-2)47-37-41(53)29-31-43(47)45-40-50-46(39-49(45)51)44-32-30-42(54)38-48(44)52(50,35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-40H,5-28,33-36H2,1-4H3
• InChIKey: HDXRVXNYEDMCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dibromo-6,6,12,12-tetraoctyl-6H,12H-indeno[1,2-b]fluorene
• IUPAC Traditional name: 2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene
• Synonyms: 2,8-Dibromo-6,12-dihydro-6,6,12,12-tetraoctyl-indeno[1,2-b]fluorene; 2,8-二溴-6,12-二氢-6,6,12,12-四辛基-茚并[1,2-b]芴

Database IDs

• CAS Number: 264281-45-0
• MDL Number: MFCD16621401
• PubChem SID: 162237158
• PubChem CID: 58668874

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 20.664352
• LogD (pH = 7.4): 20.664352
• Log P: 20.664352
• Molar Refractivity: 266.7986 cm^3
• Polarizability: 98.52934 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 84-88 °C

Safety Information

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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C52H76Br2

DETAILS

Sigma Aldrich - 708267

Packaging
500 mg in glass bottle