13-(4-methylphenyl)-2$l^{4}-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1,3(12),4,6,8,13,17(22),18,20-nonaen-2-ylium (dihydroxychlorosyl)olate

• ChemBase ID: 87067
• Molecular Formular: C28H25ClO5
• Molecular Mass: 476.9481
• Monoisotopic Mass: 476.13905158
• SMILES: [o+]1c2c(c(c3ccc(cc3)C)c3c1c1ccccc1CC3)CCc1c2cccc1.[Cl](=O)([O-])(O)O
• Canonical SMILES: [O-][Cl](=O)(O)O.Cc1ccc(cc1)c1c2CCc3c(c2[o+]c2c1CCc1c2cccc1)cccc3
• InChI: InChI=1S/C28H23O.ClH3O4/c1-18-10-12-21(13-11-18)26-24-16-14-19-6-2-4-8-22(19)27(24)29-28-23-9-5-3-7-20(23)15-17-25(26)28;2-1(3,4)5/h2-13H,14-17H2,1H3;(H3,2,3,4,5)/q+1;/p-1
• InChIKey: RQVKPOGJVQDGDM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(4-methylphenyl)-2$l^{4}-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1,3(12),4,6,8,13,17(22),18,20-nonaen-2-ylium (dihydroxychlorosyl)olate
• IUPAC Traditional name: 13-(4-methylphenyl)-2$l^{4}-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1,3(12),4,6,8,13,17(22),18,20-nonaen-2-ylium dihydroxychlorosylolate
• Synonyms: 7-(4-methylphenyl)-5H,6H,8H,9H-dibenzo[c,h]xanthenium dihydroxy(oxo)-lambda~5~-cloranolate

Database IDs

• MDL Number: MFCD00179828
• PubChem SID: 162074183
• PubChem CID: 2801597

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.0379
• LogD (pH = 7.4): 8.0379
• Log P: 8.0379
• Molar Refractivity: 138.541 cm^3
• Polarizability: 49.453014 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false