nonacyclo[22.7.1.1^{4,8}.0^{2,23}.0^{3,13}.0^{14,22}.0^{15,20}.0^{28,32}.0^{12,33}]tritriaconta-1(31),2(23),3(13),4,6,8,10,12(33),14(22),15,17,19,24,26,28(32),29-hexadecaene

• ChemBase ID: 107315
• Molecular Formular: C33H18
• Molecular Mass: 414.49602
• Monoisotopic Mass: 414.14085058
• SMILES: C1c2ccccc2c2c3c4cccc5cccc(c45)c3c3c4c5c(cccc5c3c12)ccc4
• Canonical SMILES: c1ccc2c(c1)Cc1c2c2c(c3c1c1cccc4c1c3ccc4)c1c3c2cccc3ccc1
• InChI: InChI=1S/C33H18/c1-2-12-21-20(7-1)17-26-29(21)31-24-15-5-10-19-11-6-16-25(28(19)24)33(31)32-23-14-4-9-18-8-3-13-22(27(18)23)30(26)32/h1-16H,17H2
• InChIKey: GGJFRYLZVZJGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonacyclo[22.7.1.1^{4,8}.0^{2,23}.0^{3,13}.0^{14,22}.0^{15,20}.0^{28,32}.0^{12,33}]tritriaconta-1(31),2(23),3(13),4,6,8,10,12(33),14(22),15,17,19,24,26,28(32),29-hexadecaene
• IUPAC Traditional name: nonacyclo[22.7.1.1^{4,8}.0^{2,23}.0^{3,13}.0^{14,22}.0^{15,20}.0^{28,32}.0^{12,33}]tritriaconta-1(31),2(23),3(13),4,6,8,10,12(33),14(22),15,17,19,24,26,28(32),29-hexadecaene
• Synonyms: 1,2,3,4-PERI-DINAPHTHYLENEFLUORENE

Database IDs

• PubChem SID: 162106043
• PubChem CID: 44135886

CALCULATED PROPERTIES

• Acid pKa: 12.884252
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.360383
• LogD (pH = 7.4): 8.360381
• Log P: 8.360383
• Molar Refractivity: 136.2026 cm^3
• Polarizability: 61.83638 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05203313

MP Biomedicals Rare Chemical collection