Specification: |
The 1,7-Bis(9-acridinyl)heptane, with CAS registry number 141946-28-3, has the systematic name of 9,9'-heptane-1,7-diyldiacridine. Besides this, it is also called acridine, 9,9'-(1,7-heptanediyl)bis-. This chemical is a kind of yellow powder. And the chemical formula of this chemical is C33H30N2.
Physical properties of 1,7-Bis(9-acridinyl)heptane: (1)ACD/LogP: 9.83; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8; (4)ACD/LogD (pH 7.4): 10; (5)ACD/BCF (pH 5.5): 145648; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 49212; (8)ACD/KOC (pH 7.4): 3337669; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.705; (14)Molar Refractivity: 151.007 cm3; (15)Molar Volume: 388.397 cm3; (16)Polarizability: 59.864×10-24cm3; (17)Surface Tension: 55.178 dyne/cm; (18)Enthalpy of Vaporization: 97.668 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c4cccc5nc6ccccc6c(CCCCCCCc2c3ccccc3nc1ccccc12)c45
(2)InChI: InChI=1/C33H30N2/c1(2-4-14-24-26-16-6-10-20-30(26)34-31-21-11-7-17-27(24)31)3-5-15-25-28-18-8-12-22-32(28)35-33-23-13-9-19-29(25)33/h6-13,16-23H,1-5,14-15H2
(3)InChIKey: YDTZWEXADJYOBJ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C33H30N2/c1(2-4-14-24-26-16-6-10-20-30(26)34-31-21-11-7-17-27(24)31)3-5-15-25-28-18-8-12-22-32(28)35-33-23-13-9-19-29(25)33/h6-13,16-23H,1-5,14-15H2
(5)Std. InChIKey: YDTZWEXADJYOBJ-UHFFFAOYSA-N
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