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Basic Information
CAS No.: 116453-73-7
Name: 1,4,8,11,15,18,22,25-OCTABUTOXY- PHTHALOCYANINE
Article Data: 10
Molecular Structure:
Molecular Structure of 116453-73-7 (1,4,8,11,15,18,22,25-OCTABUTOXY- PHTHALOCYANINE)
Formula: C64H82N8O8
Molecular Weight: 1091.4
Synonyms: 1,4,8,11,15,18,22,25-Octa-n-butoxyphthalocyanine;1,4,8,11,15,18,22,25-Octabutoxy-29H,31H-phthalocyanine;1,4,8,11,15,18,22,25-Octabutoxyphthalocyanine;1,4,8,11,15,18,22,25-Octabutyloxyphthalocyanine;
Density: 1.178g/cm3
Melting Point: 221 °C (dec.)(lit.)
Safety: 22-24/25
PSA: 179.58000
LogP: 11.32400
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Specification

The 1,4,8,11,15,18,22,25-Octabutoxy-29H,31H-phthalocyanine, with CAS registry number 116453-73-7, belongs to the following product categories: (1)Infrared (IR) DyesPhotonic and Optical Materials; (2)Organic Electronics and Photonics; (3)Photonic and Optical Materials; (4)Phthalocyanine and Porphyrin Dyes; (5)Phthalocyanines. It has the systematic name of 1,4,8,11,15,18,22,25-octabutoxy-29H,30H-phthalocyanine. When use this chemical, please do not breathe dust and avoid contact with skin and eyes.

Physical properties of 1,4,8,11,15,18,22,25-Octabutoxy-29H,31H-phthalocyanine: (1)ACD/LogP: 16.22; (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: 1.62; (8)Molar Refractivity: 325.65 cm3; (9)Molar Volume: 926.1 cm3; (10)Polarizability: 129.1×10-24cm3; (11)Surface Tension: 50.4 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c8nc(nc6nc(nc5nc(nc3nc1c2c3c(OCCCC)ccc2OCCCC)c4c(OCCCC)ccc(OCCCC)c45)c7c6c(OCCCC)ccc7OCCCC)c9c8c(OCCCC)ccc9OCCCC
(2)InChI: InChI=1/C64H82N8O8/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57/h25-32H,9-24,33-40H2,1-8H3,(H2,65,66,67,68,69,70,71,72)
(3)InChIKey: KAPOSTKECKHKAP-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C64H82N8O8/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57/h25-32H,9-24,33-40H2,1-8H3,(H2,65,66,67,68,69,70,71,72)
(5)Std. InChIKey: KAPOSTKECKHKAP-UHFFFAOYSA-N