benzyl({2-[2-(2-{benzyl[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenoxy]ethyl})[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine

• ChemBase ID: 163842
• Molecular Formular: C54H54N4O6
• Molecular Mass: 855.02976
• Monoisotopic Mass: 854.40433547
• SMILES: c1ccc2c(c1)c1c([nH]2)cccc1OCC(CN(CCOc1c(cccc1)OCCN(CC(O)COc1c2c(ccc1)[nH]c1c2cccc1)Cc1ccccc1)Cc1ccccc1)O
• Canonical SMILES: OC(CN(Cc1ccccc1)CCOc1ccccc1OCCN(Cc1ccccc1)CC(COc1cccc2c1c1ccccc1[nH]2)O)COc1cccc2c1c1ccccc1[nH]2
• InChI: InChI=1S/C54H54N4O6/c59-41(37-63-51-27-13-23-47-53(51)43-19-7-9-21-45(43)55-47)35-57(33-39-15-3-1-4-16-39)29-31-61-49-25-11-12-26-50(49)62-32-30-58(34-40-17-5-2-6-18-40)36-42(60)38-64-52-28-14-24-48-54(52)44-20-8-10-22-46(44)56-48/h1-28,41-42,55-56,59-60H,29-38H2
• InChIKey: PPNYFHXXFYJAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({2-[2-(2-{benzyl[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenoxy]ethyl})[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine
• IUPAC Traditional name: benzyl({2-[2-(2-{benzyl[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenoxy]ethyl})[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine
• Synonyms: 3,3-{2,2-[1,2-Phenylenebis(oxy)]bis(ethane-2,1-diyl)}bis(N-benzylazanediyl)bis(1-(9H-carbazol-4-yloxy)propan-2-ol); Carvedilol Bis(N-benzylalkylpyrocatechol) Impurity

Database IDs

• PubChem SID: 162257977
• PubChem CID: 71314575

CALCULATED PROPERTIES

• Acid pKa: 13.720966
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 3.8300085
• LogD (pH = 7.4): 7.360553
• Log P: 9.406848
• Molar Refractivity: 252.1056 cm^3
• Polarizability: 103.43572 Å^3
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - C184665

A Carvedilol (C184625), impurity.