heptacyclo[18.7.0.0^{2,10}.0^{3,8}.0^{11,19}.0^{12,17}.0^{21,26}]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene

• ChemBase ID: 111517
• Molecular Formular: C27H18
• Molecular Mass: 342.43182
• Monoisotopic Mass: 342.14085058
• SMILES: C1c2ccccc2c2c1c1c(Cc3ccccc13)c1c2Cc2ccccc12
• Canonical SMILES: c1ccc2c(c1)Cc1c2c2Cc3c(c2c2c1c1ccccc1C2)cccc3
• InChI: InChI=1S/C27H18/c1-4-10-19-16(7-1)13-22-25(19)23-14-17-8-3-6-12-21(17)27(23)24-15-18-9-2-5-11-20(18)26(22)24/h1-12H,13-15H2
• InChIKey: YGPLLMPPZRUGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptacyclo[18.7.0.0^{2,10}.0^{3,8}.0^{11,19}.0^{12,17}.0^{21,26}]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
• IUPAC Traditional name: heptacyclo[18.7.0.0^{2,10}.0^{3,8}.0^{11,19}.0^{12,17}.0^{21,26}]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
• Synonyms: TRUXENE

Database IDs

• CAS Number: 548-35-6
• PubChem SID: 162090793
• PubChem CID: 68355

CALCULATED PROPERTIES

• Acid pKa: 14.03364
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.2705665
• LogD (pH = 7.4): 7.2705665
• Log P: 7.2705665
• Molar Refractivity: 112.5042 cm^3
• Polarizability: 46.795216 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 226°C

DETAILS

MP Biomedicals - 05219614

MP Biomedicals Rare Chemical collection