2,3,6,7,10,11-hexamethoxytriphenylene

• ChemBase ID: 158589
• Molecular Formular: C24H24O6
• Molecular Mass: 408.44376
• Monoisotopic Mass: 408.15728849
• SMILES: COc1cc2c3cc(c(cc3c3cc(c(cc3c2cc1OC)OC)OC)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)c1cc(OC)c(cc1c1c2cc(OC)c(c1)OC)OC
• InChI: InChI=1S/C24H24O6/c1-25-19-7-13-14(8-20(19)26-2)16-10-22(28-4)24(30-6)12-18(16)17-11-23(29-5)21(27-3)9-15(13)17/h7-12H,1-6H3
• InChIKey: TXROZCSFVVIBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6,7,10,11-hexamethoxytriphenylene
• IUPAC Traditional name: 2,3,6,7,10,11-hexamethoxytriphenylene
• Synonyms: 2,3,6,7,10,11-Hexamethoxytriphenylene; 2,3,6,7,10,11-Hexamethoxytriphenylene; 2,3,6,7,10,11-六甲氧基三亚苯

Database IDs

• CAS Number: 808-57-1
• MDL Number: MFCD00075571
• PubChem SID: 162252725; 24863143
• PubChem CID: 4607363

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9956484
• LogD (pH = 7.4): 3.9956484
• Log P: 3.9956484
• Molar Refractivity: 114.1878 cm^3
• Polarizability: 47.998917 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 99%
• Empirical Formula (Hill Notation): C24H24O6

DETAILS

Sigma Aldrich - 372021

Packaging
500 mg in glass bottle