tridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(46),30,32,34,36,38,40,42,44,47-tetracosaene

• ChemBase ID: 127974
• Molecular Formular: C48H24
• Molecular Mass: 600.70416
• Monoisotopic Mass: 600.18780077
• SMILES: c1cc2cc3c4cc2c2cc5c(ccc6cc7c(cc56)c5cc6c(ccc8c6cc6c(c8)ccc8c6cc4c(c8)cc3)cc5cc7)cc12
• Canonical SMILES: c1c2c3ccc4c2cc2c(c4)ccc4c2cc2c(c4)ccc4c2cc2c5cc6c7cc8c1c(c3)ccc8cc7ccc6cc5ccc2c4
• InChI: InChI=1S/C48H24/c1-2-26-14-28-5-6-30-16-32-9-10-34-18-36-12-11-35-17-33-8-7-31-15-29-4-3-27-13-25(1)37-19-39(27)41(29)21-43(31)45(33)23-47(35)48(36)24-46(34)44(32)22-42(30)40(28)20-38(26)37/h1-24H
• InChIKey: TYPKKLUFDMGLAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecacyclo[26.18.2.0^3,^4^4.0^6,^4^3.0^8,^4^1.0^1^1,^4^0.0^1^3,^3^8.0^1^6,^3^7.0^1^8,^3^5.0^2^1,^3^4.0^2^3,^3^2.0^2^6,^3^1.0^2^9,^4^6]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(46),30,32,34,36,38,40,42,44,47-tetracosaene
• IUPAC Traditional name: tridecacyclo[26.18.2.0^3,^4^4.0^6,^4^3.0^8,^4^1.0^1^1,^4^0.0^1^3,^3^8.0^1^6,^3^7.0^1^8,^3^5.0^2^1,^3^4.0^2^3,^3^2.0^2^6,^3^1.0^2^9,^4^6]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(46),30,32,34,36,38,40,42,44,47-tetracosaene
• Synonyms: [12]–Coronaphen; Kekulene

Database IDs

• CAS Number: 15123-47-4
• PubChem SID: 162222290
• PubChem CID: 5460755
• Wikipedia Title: Kekulene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.873721
• LogD (pH = 7.4): 11.873721
• Log P: 11.873721
• Molar Refractivity: 197.4024 cm^3
• Polarizability: 92.54432 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false