2-methyl-1-{6-[2-methyl-2-(morpholin-4-yl)propanoyl]-9-octyl-9H-carbazol-3-yl}-2-(morpholin-4-yl)propan-1-one

• ChemBase ID: 148481
• Molecular Formular: C36H51N3O4
• Molecular Mass: 589.80784
• Monoisotopic Mass: 589.38795713
• SMILES: CCCCCCCCn1c2ccc(cc2c2c1ccc(c2)C(=O)C(C)(C)N1CCOCC1)C(=O)C(C)(C)N1CCOCC1
• Canonical SMILES: CCCCCCCCn1c2ccc(cc2c2c1ccc(c2)C(=O)C(N1CCOCC1)(C)C)C(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C36H51N3O4/c1-6-7-8-9-10-11-16-39-31-14-12-27(33(40)35(2,3)37-17-21-42-22-18-37)25-29(31)30-26-28(13-15-32(30)39)34(41)36(4,5)38-19-23-43-24-20-38/h12-15,25-26H,6-11,16-24H2,1-5H3
• InChIKey: DCBJXJOKADGNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{6-[2-methyl-2-(morpholin-4-yl)propanoyl]-9-octyl-9H-carbazol-3-yl}-2-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 2-methyl-1-{6-[2-methyl-2-(morpholin-4-yl)propanoyl]-9-octylcarbazol-3-yl}-2-(morpholin-4-yl)propan-1-one
• Synonyms: 3,6-Bis(2-methyl-2-morpholinopropionyl)-9-octylcarbazole; 3,6-二(2-甲基-2-吗啉丙酰基)-9-辛基咔唑

Database IDs

• CAS Number: 104005-37-0
• MDL Number: MFCD00674050
• PubChem SID: 24869736; 162242656
• PubChem CID: 4175151

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.7070255
• LogD (pH = 7.4): 6.8786592
• Log P: 6.881087
• Molar Refractivity: 174.8735 cm^3
• Polarizability: 70.29326 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 116-120 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C36H51N3O4

DETAILS

Sigma Aldrich - 460737

Application
Photoinitiator
Packaging
5 g in glass bottle