1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-3-phenylpyrrolo[2,1-a]isoquinoline

• ChemBase ID: 43016
• Molecular Formular: C28H25NO4
• Molecular Mass: 439.5024
• Monoisotopic Mass: 439.17835829
• SMILES: n12c(c(cc1c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1cc(n2c1c1cc(OC)c(cc1cc2)OC)c1ccccc1
• InChI: InChI=1S/C28H25NO4/c1-30-24-11-10-19(14-25(24)31-2)21-16-23(18-8-6-5-7-9-18)29-13-12-20-15-26(32-3)27(33-4)17-22(20)28(21)29/h5-17H,1-4H3
• InChIKey: SREZMASOWCYWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-3-phenylpyrrolo[2,1-a]isoquinoline
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-3-phenylpyrrolo[2,1-a]isoquinoline
• Synonyms: 1-(3,4-Dimethoxyphenyl)-8,9-dimethoxy-3-phenylpyrrolo[2,1-a]isoquinoline

Database IDs

• MDL Number: MFCD08056693
• PubChem SID: 162047779
• PubChem CID: 18526068

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1830034
• LogD (pH = 7.4): 5.1830034
• Log P: 5.1830034
• Molar Refractivity: 130.5936 cm^3
• Polarizability: 54.512444 Å^3
• Polar Surface Area: 41.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%