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CAS No.: | 162706-37-8 |
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Name: | Elinafide |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C31H28N4O4 |
Molecular Weight: | 520.588 |
Synonyms: | Elinafide;LU 79553;N,N'-(Trimethylenebis(iminoethylene))dinaphthalimide;2-[2-[3-[2-(1,3-Dioxobenzo[e]isoindol-2-yl)ethylamino]propylamino]ethyl]benzo[e]isoindole-1,3-dione; |
Density: | 1.344 g/cm3 |
Melting Point: | 160 °C |
Boiling Point: | 750.7 °C at 760 mmHg |
Flash Point: | 407.8 °C |
PSA: | 102.20000 |
LogP: | 3.27010 |
The CAS register number of Elinafide is 162706-37-8. It also can be called as N,N'-(Trimethylenebis(iminoethylene))dinaphthalimide and the IUPAC name about this chemical is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione. The molecular formula about this chemical is C31H28N4O4 and molecular weight is 520.58.
Physical properties about Elinafide are: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 8; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 10; (6)Polar Surface Area: 81.24Å2; (7)Index of Refraction: 1.694; (8)Molar Refractivity: 148.66 cm3; (9)Molar Volume: 387.1 cm3; (10)Polarizability: 58.93x10-24cm3; (11)Surface Tension: 64 dyne/cm; (12)Enthalpy of Vaporization: 109.41 kJ/mol; (13)Boiling Point: 750.7 °C at 760 mmHg; (14)Vapour Pressure: 2.04E-22 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C3c1c2c(ccc1)cccc2C(=O)N3CCNCCCNCCN6C(=O)c5cccc4cccc(c45)C6=O
(2)InChI: InChI=1/C31H28N4O4/c36-28-22-10-1-6-20-7-2-11-23(26(20)22)29(37)34(28)18-16-32-14-5-15-33-17-19-35-30(38)24-12-3-8-21-9-4-13-25(27(21)24)31(35)39/h1-4,6-13,32-33H,5,14-19H2
(3)InChIKey: QUNOQBDEVTWCTA-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C31H28N4O4/c36-28-22-10-1-6-20-7-2-11-23(26(20)22)29(37)34(28)18-16-32-14-5-15-33-17-19-35-30(38)24-12-3-8-21-9-4-13-25(27(21)24)31(35)39/h1-4,6-13,32-33H,5,14-19H2
(5)Std. InChIKey: QUNOQBDEVTWCTA-UHFFFAOYSA-N