1,4-dibenzyl-2,3-bis(1-oxo-3-phenylpropan-2-yl)-3-[pentakis(1-oxo-3-phenylpropan-2-yl)phenyl]butane-1,2,4-tricarbaldehyde

• ChemBase ID: 108123
• Molecular Formular: C90H82O10
• Molecular Mass: 1323.60808
• Monoisotopic Mass: 1322.59079882
• SMILES: O=CC(Cc1ccccc1)c1c(C(Cc2ccccc2)C=O)c(C(Cc2ccccc2)C=O)c(c(C(Cc2ccccc2)C=O)c1C(Cc1ccccc1)C=O)C(C(Cc1ccccc1)C=O)(C(Cc1ccccc1)C=O)C(C=O)(C(Cc1ccccc1)C=O)C(Cc1ccccc1)C=O
• Canonical SMILES: O=CC(c1c(C(Cc2ccccc2)C=O)c(C(Cc2ccccc2)C=O)c(c(c1C(Cc1ccccc1)C=O)C(Cc1ccccc1)C=O)C(C(C(Cc1ccccc1)C=O)(C(Cc1ccccc1)C=O)C=O)(C(Cc1ccccc1)C=O)C(Cc1ccccc1)C=O)Cc1ccccc1
• InChI: InChI=1S/C90H82O10/c91-55-74(46-65-28-10-1-11-29-65)83-84(75(56-92)47-66-30-12-2-13-31-66)86(77(58-94)49-68-34-16-4-17-35-68)88(87(78(59-95)50-69-36-18-5-19-37-69)85(83)76(57-93)48-67-32-14-3-15-33-67)90(81(62-98)53-72-42-24-8-25-43-72,82(63-99)54-73-44-26-9-27-45-73)89(64-100,79(60-96)51-70-38-20-6-21-39-70)80(61-97)52-71-40-22-7-23-41-71/h1-45,55-64,74-82H,46-54H2
• InChIKey: GEXMTARGBWRZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibenzyl-2,3-bis(1-oxo-3-phenylpropan-2-yl)-3-[pentakis(1-oxo-3-phenylpropan-2-yl)phenyl]butane-1,2,4-tricarbaldehyde
• IUPAC Traditional name: 1,4-dibenzyl-2,3-bis(1-oxo-3-phenylpropan-2-yl)-3-[pentakis(1-oxo-3-phenylpropan-2-yl)phenyl]butane-1,2,4-tricarbaldehyde
• Synonyms: DECAHYDROCINNAMALDEHYDE

Database IDs

• PubChem SID: 162106144
• PubChem CID: 44135500

CALCULATED PROPERTIES

• Acid pKa: 11.493295
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 15.933746
• LogD (pH = 7.4): 15.933712
• Log P: 15.933746
• Molar Refractivity: 395.8499 cm^3
• Polarizability: 152.73009 Å^3
• Polar Surface Area: 170.7 Å^2
• Rotatable Bonds: 39
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05206130

MP Biomedicals Rare Chemical collection