2-(7-hexyl-9H-fluoren-2-yl)-5-[5-(7-hexyl-9H-fluoren-2-yl)thiophen-2-yl]thiophene

• ChemBase ID: 135940
• Molecular Formular: C46H46S2
• Molecular Mass: 662.98744
• Monoisotopic Mass: 662.30409347
• SMILES: CCCCCCc1ccc2c(c1)Cc1c2ccc(c1)c1ccc(s1)c1ccc(s1)c1ccc2c(c1)Cc1c2ccc(c1)CCCCCC
• Canonical SMILES: CCCCCCc1ccc2c(c1)Cc1c2ccc(c1)c1ccc(s1)c1ccc(s1)c1ccc2c(c1)Cc1c2ccc(c1)CCCCCC
• InChI: InChI=1S/C46H46S2/c1-3-5-7-9-11-31-13-17-39-35(25-31)29-37-27-33(15-19-41(37)39)43-21-23-45(47-43)46-24-22-44(48-46)34-16-20-42-38(28-34)30-36-26-32(14-18-40(36)42)12-10-8-6-4-2/h13-28H,3-12,29-30H2,1-2H3
• InChIKey: IEOMVXSYYUOEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-hexyl-9H-fluoren-2-yl)-5-[5-(7-hexyl-9H-fluoren-2-yl)thiophen-2-yl]thiophene
• IUPAC Traditional name: 2-(7-hexyl-9H-fluoren-2-yl)-5-[5-(7-hexyl-9H-fluoren-2-yl)thiophen-2-yl]thiophene
• Synonyms: DHFTTF; 2-(2-Hexyl-9H-fluoren-7-yl)-5-(5-(2-hexyl-9H-fluoren-7-yl)thiophen-2-yl)thiophene; 5,5′-Bis(2-hexyl-9H-fluoren-7-yl)-2,2′-bithiophene; 2-(2-己基-9H-芴-7-基)-5-(5-(2-己基-9H-芴-7-基)噻吩-2-基)噻吩; 5,5′-双(2-己基-9H-芴-7-基)-2,2′-联噻吩

Database IDs

• CAS Number: 369599-42-8
• MDL Number: MFCD11656090
• PubChem SID: 162230211
• PubChem CID: 53423136

CALCULATED PROPERTIES

• Acid pKa: 11.907303
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 15.466706
• LogD (pH = 7.4): 15.466693
• Log P: 15.466706
• Molar Refractivity: 208.5378 cm^3
• Polarizability: 86.98018 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

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): C46H46S2