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

• ChemBase ID: 163844
• Molecular Formular: C70H68N6O10
• Molecular Mass: 1153.32312
• Monoisotopic Mass: 1152.49969241
• SMILES: C(N(CCOc1c(cccc1)OCCN(CC(O)COc1c2c(ccc1)[nH]c1c2cccc1)CC(COc1cccc2c1c1c([nH]2)cccc1)O)CC(COc1cccc2c1c1c([nH]2)cccc1)O)C(COc1c2c(ccc1)[nH]c1c2cccc1)O
• Canonical SMILES: OC(CN(CC(COc1cccc2c1c1ccccc1[nH]2)O)CCOc1ccccc1OCCN(CC(COc1cccc2c1c1ccccc1[nH]2)O)CC(COc1cccc2c1c1ccccc1[nH]2)O)COc1cccc2c1c1ccccc1[nH]2
• InChI: InChI=1S/C70H68N6O10/c77-45(41-83-63-29-11-23-57-67(63)49-15-1-5-19-53(49)71-57)37-75(38-46(78)42-84-64-30-12-24-58-68(64)50-16-2-6-20-54(50)72-58)33-35-81-61-27-9-10-28-62(61)82-36-34-76(39-47(79)43-85-65-31-13-25-59-69(65)51-17-3-7-21-55(51)73-59)40-48(80)44-86-66-32-14-26-60-70(66)52-18-4-8-22-56(52)74-60/h1-32,45-48,71-74,77-80H,33-44H2
• InChIKey: ZOLSKKJCANHELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-(2-{bis[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenoxy]ethyl}bis[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine
• IUPAC Traditional name: {2-[2-(2-{bis[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenoxy]ethyl}bis[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine
• Synonyms: Carvedilol Tetrakisalkylpyrocatechol Impurity; Carvedilol Tetra(alkylpyrocatechol) Impurity

Database IDs

• PubChem SID: 162257979
• PubChem CID: 71314577

CALCULATED PROPERTIES

• Acid pKa: 13.447516
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): 5.3033943
• LogD (pH = 7.4): 8.829462
• Log P: 10.220611
• Molar Refractivity: 330.7382 cm^3
• Polarizability: 138.87648 Å^3
• Polar Surface Area: 205.94 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - C184675

A Carvedilol (C184625) impurity.