6,19-dihydroxyheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene-9,22-dione

• ChemBase ID: 154270
• Molecular Formular: C28H14O4
• Molecular Mass: 414.40836
• Monoisotopic Mass: 414.08920893
• SMILES: c1cc2c3c(c1)C(=O)c1cc(ccc1c3c1cccc3c1c2c1ccc(cc1C3=O)O)O
• Canonical SMILES: Oc1ccc2c(c1)C(=O)c1c3c2c2cccc4c2c(c3ccc1)c1ccc(cc1C4=O)O
• InChI: InChI=1S/C28H14O4/c29-13-8-10-16-21(11-13)27(31)19-5-1-3-17-23-15-9-7-14(30)12-22(15)28(32)20-6-2-4-18(26(20)23)24(16)25(17)19/h1-12,29-30H
• InChIKey: CGRSFQZBJXWSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,19-dihydroxyheptacyclo[13.11.1.1^2,^1^0.0^3,^8.0^1^6,^2^1.0^2^3,^2^7.0^1^4,^2^8]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene-9,22-dione
• IUPAC Traditional name: 6,19-dihydroxyheptacyclo[13.11.1.1^2,^1^0.0^3,^8.0^1^6,^2^1.0^2^3,^2^7.0^1^4,^2^8]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene-9,22-dione
• Synonyms: 2,10-Dihydroxy-dibenzo[a,j]perylene-8,16-dione

Database IDs

• CAS Number: 243670-10-2
• MDL Number: MFCD07370108
• PubChem SID: 162248409; 24878076
• PubChem CID: 9887992

CALCULATED PROPERTIES

• Acid pKa: 7.152204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.596305
• LogD (pH = 7.4): 5.1199803
• Log P: 5.611734
• Molar Refractivity: 122.2276 cm^3
• Polarizability: 51.360096 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (C)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C28H14O4

DETAILS

Sigma Aldrich - 53517

Analysis Note
luminescence test: Emmax: 670 nm (Exc.: 620 nm in chloroform)