10-(octyloxy)-8-thia-11-azahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(22),2,4,6,9,11,13,15,17,20,23-undecaen-19-one

• ChemBase ID: 135814
• Molecular Formular: C30H27NO2S
• Molecular Mass: 465.60588
• Monoisotopic Mass: 465.17625011
• SMILES: CCCCCCCCOc1c2c3c(ccc4c3c(n1)c1ccccc1c4=O)c1ccccc1s2
• Canonical SMILES: CCCCCCCCOc1nc2c3ccccc3c(=O)c3c2c2c1sc1ccccc1c2cc3
• InChI: InChI=1S/C30H27NO2S/c1-2-3-4-5-6-11-18-33-30-29-26-20(19-12-9-10-15-24(19)34-29)16-17-23-25(26)27(31-30)21-13-7-8-14-22(21)28(23)32/h7-10,12-17H,2-6,11,18H2,1H3
• InChIKey: WFTBYGLYHXEEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(octyloxy)-8-thia-11-azahexacyclo[10.10.2.0^2,^7.0^9,^2^3.0^1^3,^1^8.0^2^0,^2^4]tetracosa-1(22),2,4,6,9,11,13,15,17,20,23-undecaen-19-one
• IUPAC Traditional name: 10-(octyloxy)-8-thia-11-azahexacyclo[10.10.2.0^2,^7.0^9,^2^3.0^1^3,^1^8.0^2^0,^2^4]tetracosa-1(22),2,4,6,9,11,13,15,17,20,23-undecaen-19-one
• Synonyms: 6-(Octyloxy)-14H-benzo[h]benzo[3,4]isothiochromeno[1,8,7-cde]quinolin-14-one; Quinolin-65; 6-(辛氧基)-14H-苯并[h]苯并[3,4]异硫[1,8,7-cde]喹啉色烯并-14-酮; 喹啉-65

Database IDs

• CAS Number: 834884-59-2
• MDL Number: MFCD06798088
• PubChem SID: 24883140; 162230085
• PubChem CID: 16217790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.665921
• LogD (pH = 7.4): 8.665922
• Log P: 8.665922
• Molar Refractivity: 140.4496 cm^3
• Polarizability: 58.139908 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 178-193 °C(lit.)
• Absorption Wavelength: λmax 375 nm in toluene

Safety Information

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

Product Information

• Compostion: Dye content, 80%
• Empirical Formula (Hill Notation): C30H29NO2S

DETAILS

Sigma Aldrich - 641766

Packaging
1 g in glass bottle