14-thiaheptacyclo[14.7.1.1^{4,8}.0^{2,15}.0^{3,13}.0^{20,24}.0^{12,25}]pentacosa-1(24),2(15),3(13),4,6,8,10,12(25),16,18,20,22-dodecaene

• ChemBase ID: 107316
• Molecular Formular: C24H12S
• Molecular Mass: 332.41708
• Monoisotopic Mass: 332.06597138
• SMILES: s1c2c(c3cccc4c3c2ccc4)c2c1c1cccc3cccc2c13
• Canonical SMILES: c1cc2cccc3c2c(c1)c1c2c(sc31)c1c3c2cccc3ccc1
• InChI: InChI=1S/C24H12S/c1-5-13-7-3-11-17-19(13)15(9-1)21-22-16-10-2-6-14-8-4-12-18(20(14)16)24(22)25-23(17)21/h1-12H
• InChIKey: RSYZJSLQEJIVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-thiaheptacyclo[14.7.1.1^{4,8}.0^{2,15}.0^{3,13}.0^{20,24}.0^{12,25}]pentacosa-1(24),2(15),3(13),4,6,8,10,12(25),16,18,20,22-dodecaene
• IUPAC Traditional name: 14-thiaheptacyclo[14.7.1.1^{4,8}.0^{2,15}.0^{3,13}.0^{20,24}.0^{12,25}]pentacosa-1(24),2(15),3(13),4,6,8,10,12(25),16,18,20,22-dodecaene
• Synonyms: 1,8-DINAPHTHYLENETHIOPHENE

Database IDs

• CAS Number: 203-42-9
• PubChem SID: 162093193
• PubChem CID: 221040

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.587263
• LogD (pH = 7.4): 6.587263
• Log P: 6.587263
• Molar Refractivity: 104.0612 cm^3
• Polarizability: 48.096462 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05203314

MP Biomedicals Rare Chemical collection