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35984-93-1

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Basic Information
CAS No.: 35984-93-1
Name: 2,9,16,23-TETRA-TERT-BUTYL-29H,31H-PHTHALOCYANINE
Molecular Structure:
Molecular Structure of 35984-93-1 (2,9,16,23-TETRA-TERT-BUTYL-29H,31H-PHTHALOCYANINE)
Formula: C48H50N8
Molecular Weight: 738.979
Synonyms: NSC 367940;Tetra-4-tert-butylphthalocyanine;2,9,16,23-Tetra-tert-butyl-29H,31H-phthalocyanine;
Density: 1.222 g/cm3
Melting Point: >300 °C(lit.)
PSA: 98.88000
LogP: 5.50280
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Specification

The 2,9,16,23-Tetrakis(tert-butyl)phthalocyanine, with the CAS registry number 35984-93-1, is also known as 2,9,16,23-Tetra-tert-butyl-29H,31H-phthalocyanine. This chemical's molecular formula is C48H50N8 and molecular weight is 738.96. What's more, its systematic name is 2,9,16,23-Tetrakis(2-methyl-2-propanyl)-29H,30H-phthalocyanine.

Physical properties of 2,9,16,23-Tetrakis(tert-butyl)phthalocyanine are: (1)ACD/LogP: 16.888; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 8; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 108.92 Å2; (7)Index of Refraction: 1.703; (8)Molar Refractivity: 234.588 cm3; (9)Molar Volume: 604.703 cm3; (10)Polarizability: 92.998×10-24cm3; (11)Surface Tension: 55.75 dyne/cm; (12)Density: 1.222 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c8nc(nc6nc(nc5nc(nc3nc1c2cc(ccc23)C(C)(C)C)c4cc(ccc45)C(C)(C)C)c7cc(ccc67)C(C)(C)C)c9cc(ccc89)C(C)(C)C
(2)Std. InChI: InChI=1S/C48H50N8/c1-45(2,3)25-13-17-29-33(21-25)41-49-37(29)54-42-35-23-27(47(7,8)9)15-19-31(35)39(51-42)56-44-36-24-28(48(10,11)12)16-20-32(36)40(52-44)55-43-34-22-26(46(4,5)6)14-18-30(34)38(50-43)53-41/h13-24H,1-12H3,(H2,49,50,51,52,53,54,55,56)
(3)Std. InChIKey: NNQWYGKROBKYQC-UHFFFAOYSA-N