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105528-25-4

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Basic Information
CAS No.: 105528-25-4
Name: 5,9,14,18,23,27,32,36-OCTABUTOXY- 2,3-NAPHTHALOCYANINE
Article Data: 1
Molecular Structure:
Molecular Structure of 105528-25-4 (5,9,14,18,23,27,32,36-OCTABUTOXY- 2,3-NAPHTHALOCYANINE)
Formula: C80H90N8O8
Molecular Weight: 1291.64
Synonyms: 5,9,14,18,23,27,32,36-Octabutoxynaphthalocyanine;
Density: 1.215 g/cm3
Melting Point: 303 °C
Safety: 22-24/25
PSA: 179.58000
LogP: 15.93680
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Specification

The 5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine is an organic compound with the formula C80H90N8O8. The systematic name of this chemical is (2Z,14Z)-5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octaazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentac onta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene (non-preferred name). The product's categories are Infrared (IR) DyesPhotonic and Optical Materials; Organic Electronics and Photonics; Photonic and Optical Materials; Phthalocyanine and Porphyrin Dyes; Phthalocyanines. Besides, with the CAS registry number 105528-25-4, it should be stored in a closed, cool, dry place. When you are using it, do not breathe dust and avoid contact with skin and eyes.

Physical properties about 5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine are: (1)ACD/LogP: 30.85; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 16; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 32; (6)Polar Surface Area: 161.04 Å2; (7)Index of Refraction: 1.67; (8)Molar Refractivity: 397.02 cm3; (9)Molar Volume: 1062.5 cm3; (10)Polarizability: 157.39×10-24cm3; (11)Surface Tension: 54.2 dyne/cm; (12)Density: 1.215 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1c%13c(c(OCCCC)c2c1cccc2)c5nc%13nc%12c4c(c(OCCCC)c3ccccc3c4OCCCC)c(nc%10nc(nc7nc(n5)c8c(OCCCC)c6ccccc6c(OCCCC)c78)c%11c(OCCCC)c9ccccc9c(OCCCC)c%10%11)n%12)CCCC
(2)InChI: InChI=1/C80H90N8O8/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4/h25-40H,9-24,41-48H2,1-8H3,(H2,81,82,83,84,85,86,87,88)
(3)InChIKey: BFXKASLQHBYWIJ-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C80H90N8O8/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4/h25-40H,9-24,41-48H2,1-8H3,(H2,81,82,83,84,85,86,87,88)
(5)Std. InChIKey: BFXKASLQHBYWIJ-UHFFFAOYSA-N