1-[(pyren-1-ylmethoxy)methyl]pyrene

• ChemBase ID: 89671
• Molecular Formular: C34H22O
• Molecular Mass: 446.53788
• Monoisotopic Mass: 446.16706532
• SMILES: O(Cc1c2ccc3cccc4c3c2c(cc1)cc4)Cc1ccc2ccc3cccc4c3c2c1cc4
• Canonical SMILES: O(Cc1ccc2c3c1ccc1c3c(cc2)ccc1)Cc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C34H22O/c1-3-21-7-9-25-11-13-27(29-17-15-23(5-1)31(21)33(25)29)19-35-20-28-14-12-26-10-8-22-4-2-6-24-16-18-30(28)34(26)32(22)24/h1-18H,19-20H2
• InChIKey: KDWSQWLDGXGQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(pyren-1-ylmethoxy)methyl]pyrene
• IUPAC Traditional name: 1-[(pyren-1-ylmethoxy)methyl]pyrene
• Synonyms: DIPYME; Bis(1-pyrenylmethyl)ether

Database IDs

• MDL Number: MFCD00797598
• PubChem SID: 162076534
• PubChem CID: 173315

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.194859
• LogD (pH = 7.4): 8.194859
• Log P: 8.194859
• Molar Refractivity: 143.5669 cm^3
• Polarizability: 63.433323 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 169-170°C

Safety Information

• Storage Warning: Flammable