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939981-37-0

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Basic Information
CAS No.: 939981-37-0
Name: 2-[4-[[(4S,5R)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]-1-(4-morpholinyl)ethanone
Article Data: 2
Molecular Structure:
Molecular Structure of 939981-37-0 (2-[4-[[(4S,5R)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]-1-(4-morpholinyl)ethanone)
Formula: C40H49Cl2N5O4
Molecular Weight: 734.766
Synonyms: Ethanone, 2-[4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]-1-(4-morpholinyl)-, rel-;
Density: 1.248 g/cm3
Boiling Point: 788.563 °C at 760 mmHg
Flash Point: 430.708 °C
PSA: 77.92000
LogP: 6.36620
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Specification

The 2-[4-[[(4S,5R)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]-1-(4-morpholinyl)ethanone, with the CAS registry number 939981-37-0, is also known as Ethanone, 2-[4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]-1-(4-morpholinyl)-, rel-. This chemical's molecular formula is C40H49Cl2N5O4 and molecular weight is 734.7542. Its systematic name is called 2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxy-phenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-imidazole-1-carbonyl]piperazin-1-yl]-1-morpholino-ethanone.

Physical properties of 2-[4-[[(4S,5R)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]-1-(4-morpholinyl)ethanone: (1)ACD/LogP: 7.46; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.304; (4)ACD/LogD (pH 7.4): 7.454; (5)ACD/BCF (pH 5.5): 192604.766; (6)ACD/BCF (pH 7.4): 272101.844; (7)ACD/KOC (pH 5.5): 191016.422; (8)ACD/KOC (pH 7.4): 269857.938; (9)#H bond acceptors: 9; (10)#Freely Rotating Bonds: 8; (11)Index of Refraction: 1.612; (12)Molar Refractivity: 204.656 cm3; (13)Molar Volume: 588.668 cm3; (14)Surface Tension: 46.012 dyne/cm; (15)Density: 1.248 g/cm3; (16)Flash Point: 430.708 °C; (17)Enthalpy of Vaporization: 114.708 kJ/mol; (18)Boiling Point: 788.563 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOc1cc(ccc1C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CC(=O)N4CCOCC4)(C)c5ccc(cc5)Cl)(C)c6ccc(cc6)Cl)C(C)(C)C
(2)InChI: InChI=1/C40H49Cl2N5O4/c1-7-51-34-26-30(38(2,3)4)12-17-33(34)36-43-39(5,28-8-13-31(41)14-9-28)40(6,29-10-15-32(42)16-11-29)47(36)37(49)46-20-18-44(19-21-46)27-35(48)45-22-24-50-25-23-45/h8-17,26H,7,18-25,27H2,1-6H3/t39-,40+/m0/s1
(3)InChIKey: DJZBZZRLUQDRII-IOLBBIBUBW