1,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]benzene

• ChemBase ID: 127917
• Molecular Formular: C40H48
• Molecular Mass: 528.80912
• Monoisotopic Mass: 528.37560154
• SMILES: Cc1c(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c2c(C)c(C)ccc2C)/C)/C)c(C)ccc1C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/c1c(C)ccc(c1C)C)\C
• InChI: InChI=1S/C40H48/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-28H,1-10H3
• InChIKey: ZCIHMQAPACOQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]benzene
• IUPAC Traditional name: 1,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]benzene
• Synonyms: Isorenieratene

Database IDs

• CAS Number: 524-01-6
• PubChem SID: 162222234
• PubChem CID: 9984420
• Wikipedia Title: Isorenieratene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.584785
• LogD (pH = 7.4): 12.584785
• Log P: 12.584785
• Molar Refractivity: 191.4368 cm^3
• Polarizability: 69.37322 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: purple-red crystalline solid
• Melting Point: 199–200 °C