4-[2-(4-{2-[4-formyl-2,5-bis(hexyloxy)phenyl]ethenyl}-2,5-bis(hexyloxy)phenyl)ethenyl]-2,5-bis(hexyloxy)benzaldehyde

• ChemBase ID: 141276
• Molecular Formular: C60H90O8
• Molecular Mass: 939.3518
• Monoisotopic Mass: 938.66356984
• SMILES: CCCCCCOc1c(cc(c(c1)/C=C/c1c(cc(c(c1)OCCCCCC)C=O)OCCCCCC)OCCCCCC)/C=C/c1c(cc(c(c1)OCCCCCC)C=O)OCCCCCC
• Canonical SMILES: CCCCCCOc1cc(/C=C/c2cc(OCCCCCC)c(cc2OCCCCCC)C=O)c(cc1/C=C/c1cc(OCCCCCC)c(cc1OCCCCCC)C=O)OCCCCCC
• InChI: InChI=1S/C60H90O8/c1-7-13-19-25-35-63-55-41-50(32-34-52-44-60(68-40-30-24-18-12-6)54(48-62)46-58(52)66-38-28-22-16-10-4)56(64-36-26-20-14-8-2)42-49(55)31-33-51-43-59(67-39-29-23-17-11-5)53(47-61)45-57(51)65-37-27-21-15-9-3/h31-34,41-48H,7-30,35-40H2,1-6H3
• InChIKey: RFRRVJVGGHCOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-{2-[4-formyl-2,5-bis(hexyloxy)phenyl]ethenyl}-2,5-bis(hexyloxy)phenyl)ethenyl]-2,5-bis(hexyloxy)benzaldehyde
• IUPAC Traditional name: 4-[2-(4-{2-[4-formyl-2,5-bis(hexyloxy)phenyl]ethenyl}-2,5-bis(hexyloxy)phenyl)ethenyl]-2,5-bis(hexyloxy)benzaldehyde
• Synonyms: 2,5-Bis(hexyloxy)-1,4-bis[2,5-bis(hexyloxy)-4-formyl-phenylenevinylene]benzene; 2,5-双(己氧基)-1,4-双[2,5-双(己氧基)-4-甲酰基-苯乙炔]苯

Database IDs

• CAS Number: 349095-04-1
• MDL Number: MFCD08276858
• PubChem SID: 162235510; 24884700
• PubChem CID: 15468258

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 18.410124
• LogD (pH = 7.4): 18.410124
• Log P: 18.410124
• Molar Refractivity: 287.3684 cm^3
• Polarizability: 110.888954 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 124-128 °C
• Absorption Wavelength: λmax 446 nm

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C60H90O8

DETAILS

Sigma Aldrich - 664944

Packaging
1 g in glass bottle