14-phenyl-13,15-dioxa-14$l^{5}-phosphapentacyclo[14.8.0.0^{3,12}.0^{4,9}.0^{19,24}]tetracosa-1(16),3,5,7,9,11,17,19,21,23-decaene-14-thione

• ChemBase ID: 79788
• Molecular Formular: C27H19O2PS
• Molecular Mass: 438.477321
• Monoisotopic Mass: 438.08433748
• SMILES: P1(=S)(c2ccccc2)Oc2c(c3ccccc3cc2)Cc2c3ccccc3ccc2O1
• Canonical SMILES: S=P1(Oc2ccc3c(c2Cc2c(O1)ccc1c2cccc1)cccc3)c1ccccc1
• InChI: InChI=1S/C27H19O2PS/c31-30(21-10-2-1-3-11-21)28-26-16-14-19-8-4-6-12-22(19)24(26)18-25-23-13-7-5-9-20(23)15-17-27(25)29-30/h1-17H,18H2
• InChIKey: WZIBFLOHARMCBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-phenyl-13,15-dioxa-14$l^{5}-phosphapentacyclo[14.8.0.0^{3,12}.0^{4,9}.0^{19,24}]tetracosa-1(16),3,5,7,9,11,17,19,21,23-decaene-14-thione
• IUPAC Traditional name: 14-phenyl-13,15-dioxa-14$l^{5}-phosphapentacyclo[14.8.0.0^{3,12}.0^{4,9}.0^{19,24}]tetracosa-1(16),3,5,7,9,11,17,19,21,23-decaene-14-thione
• Synonyms: 8-phenyl-16H-8lambda~5~-dinaphtho[2,1-d:1,2-g][1,3,2]dioxaphosphocine-8-thione

Database IDs

• MDL Number: MFCD00204611
• PubChem SID: 162044551
• PubChem CID: 2775467

CALCULATED PROPERTIES

• Acid pKa: 13.259591
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.0703
• LogD (pH = 7.4): 8.070299
• Log P: 8.0703
• Molar Refractivity: 130.3367 cm^3
• Polarizability: 53.754932 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false