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| CAS No.: | 155773-71-0 |
|---|---|
| Name: | NI(II)-1,4,8,11,15,18,22,25-OCTABUTOXY- PHTHALOCYANINE |
| Molecular Structure: | |
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| Formula: | C64H80N8NiO8 |
| Molecular Weight: | 1148.08 |
| Synonyms: | Nickel,[1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-,(SP-4-1)-; |
| Melting Point: | 288-293 °C(lit.) |
| Hazard Symbols: |
 T
|
| Risk Codes: | 49-43 |
| Safety: | 53-36/37/39-45 |
| PSA: | 157.86000 |
| LogP: | 10.89560 |
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Specification
The Nickel(II) 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine, with CAS registry number 155773-71-0, has the systematic name of nickel(2+) 1,4,8,11,15,18,22,25-octabutoxyphthalocyanine-29,31-diide. And the chemical formula of this chemical is C64H80N8NiO8.
Physical properties of Nickel(II) 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: 182.76 Å2.
When you are using this chemical, please be cautious about it as the following:
The Nickel(II) 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine may cause cancer by inhalation. And it may cause sensitization by skin contact. Before using it, please avoid exposure - obtain special instructions before use. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: [Ni+2].O(c1c9c(c(OCCCC)cc1)c2nc9nc8[n-]c(nc6nc(nc4[n-]c(n2)c3c4c(OCCCC)ccc3OCCCC)c5c(OCCCC)ccc(OCCCC)c56)c7c(OCCCC)ccc(OCCCC)c78)CCCC
(2)InChI: InChI=1/C64H80N8O8.Ni/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;/q-2;+2
(3)InChIKey: JFVRZEMMDHQJPH-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C64H80N8O8.Ni/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;/q-2;+2
(5)Std. InChIKey: JFVRZEMMDHQJPH-UHFFFAOYSA-N