6,15,24,33-tetra-tert-butyl-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene

• ChemBase ID: 147340
• Molecular Formular: C48H54N8
• Molecular Mass: 742.99596
• Monoisotopic Mass: 742.44714377
• SMILES: CC(C)(C)c1ccc2c(c1)c1[nH]c2Nc2[nH]c(Nc3c4cc(ccc4c([nH]3)/N=c/3\[nH]/c(=N\1)/c1c3cc(cc1)C(C)(C)C)C(C)(C)C)c1c2cc(cc1)C(C)(C)C
• Canonical SMILES: CC(c1ccc2c(c1)/c/1=N/c3[nH]c(c4c3ccc(c4)C(C)(C)C)Nc3[nH]c(Nc4[nH]c(/N=c/2\[nH]1)c1cc(ccc41)C(C)(C)C)c1c3ccc(c1)C(C)(C)C)(C)C
• InChI: InChI=1S/C48H54N8/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/h13-24,49-51,53-54H,1-12H3,(H,52,55,56)
• InChIKey: LHPOKDBOMWFKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,15,24,33-tetra-tert-butyl-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^3,^1^0.1^1^2,^1^9.1^2^1,^2^8.0^4,^9.0^1^3,^1^8.0^2^2,^2^7.0^3^1,^3^6]tetraconta-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene
• IUPAC Traditional name: 6,15,24,33-tetra-tert-butyl-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^3,^1^0.1^1^2,^1^9.1^2^1,^2^8.0^4,^9.0^1^3,^1^8.0^2^2,^2^7.0^3^1,^3^6]tetraconta-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene
• Synonyms: 2,9,16,23-Tetra-tert-butyl-29H,31H-phthalocyanine; 2,9,16,23-四叔丁基-29H,31H-酞菁

Database IDs

• CAS Number: 35984-93-1
• MDL Number: MFCD00239503
• PubChem SID: 162241530; 24866478
• PubChem CID: 71311271

CALCULATED PROPERTIES

• Acid pKa: -0.77810913
• H Acceptors: 5
• H Donor: 6
• LogD (pH = 5.5): 9.381808
• LogD (pH = 7.4): 11.067458
• Log P: 12.503567
• Molar Refractivity: 231.5308 cm^3
• Polarizability: 91.138016 Å^3
• Polar Surface Area: 108.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 695 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 97%
• Empirical Formula (Hill Notation): C48H50N8

DETAILS

Sigma Aldrich - 423157

Packaging
100, 500 mg in glass bottle