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Basic Information
CAS No.: 40471-97-4
Name: 5,6,14,15-DIBENZO-4,7,13,16,21,24-HEXAOXA-1,10-DIAZABICYCLO[8.8.8]HEXACOSANE
Molecular Structure:
Molecular Structure of 40471-97-4 (5,6,14,15-DIBENZO-4,7,13,16,21,24-HEXAOXA-1,10-DIAZABICYCLO[8.8.8]HEXACOSANE)
Formula: C26H36N2O6
Molecular Weight: 472.582
Synonyms: 6,7,9,10,17,18,20,21-Octahydro-8,19-(ethanoxyethanoxyethano)-8H,19H-dibenzo(b,k)(1,4,10,13,7,16)tetraoxadiazacyclooctadecine;8,19-(Ethanoxyethanoxyethano)-8H,19H-dibenzo- [b,k][1,4,10,13,7,16]tetraoxadiazacyclooctadecine,6,7,9,10,17,18,20,21-octahydro-;6,7,9,10,17,18,20,21-Octahydro-8,19-(ethanoxyethanoxyethano)-8H,19H-dibenzo(b,k)(1,4,10,13,7,16)tetraoxadiazacyclooctadecine;
EINECS: 254-936-1
Density: 1.21 g/cm3
Boiling Point: 599.3 °C at 760 mmHg
Flash Point: 161.1 °C
PSA: 61.86000
LogP: 2.44220
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Specification

The 8,19-Ethano-8H,19H-dibenzo[b,k][1,4,10,13,7,16]tetraoxadiazacyclooctadecine, 6,7,9,10,17,18,20,21-octahydro-, with the CAS registry number 40471-97-4, is also known as 6,7,9,10,17,18,20,21-Octahydro-8,19-(ethanoxyethanoxyethano)-8H,19H-dibenzo(b,k)(1,4,10,13,7,16)tetraoxadiazacyclooctadecine. Its EINECS number is 254-936-1. This chemical's molecular formula is C26H36N2O6 and molecular weight is 472.57. What's more, its systematic name is 6,7,9,10,17,18,20,21-octahydro-8,19-(ethanooxyethanooxyethano)dibenzo[b,k][1,4,10,13,7,16]tetraoxadiazacyclooctadecine.

Physical properties of 8,19-Ethano-8H,19H-dibenzo[b,k][1,4,10,13,7,16]tetraoxadiazacyclooctadecine, 6,7,9,10,17,18,20,21-octahydro- are: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 3.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 120.55; (7)ACD/KOC (pH 5.5): 5.57; (8)ACD/KOC (pH 7.4): 969.19; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 61.86 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 130.41 cm3; (15)Molar Volume: 388.6 cm3; (16)Polarizability: 51.69×10-24cm3; (17)Surface Tension: 53.4 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 161.1 °C; (20)Enthalpy of Vaporization: 89.22 kJ/mol; (21)Boiling Point: 599.3 °C at 760 mmHg; (22)Vapour Pressure: 2.55E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O3CCN1CCOc4ccccc4OCCN(CCOc2ccccc2OCC1)CCOCC3
(2)Std. InChI: InChI=1S/C26H36N2O6/c1-2-6-24-23(5-1)31-17-11-27-9-15-29-21-22-30-16-10-28(12-18-32-24)14-20-34-26-8-4-3-7-25(26)33-19-13-27/h1-8H,9-22H2
(3)Std. InChIKey: KBGDKACEOLZYIC-UHFFFAOYSA-N