4,13,22,31-tetra-tert-butyl-9,18,27,36,37,39,40,41-octaaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene-38,38-diol

• ChemBase ID: 150747
• Molecular Formular: C48H50N8O2Si
• Molecular Mass: 799.0485
• Monoisotopic Mass: 798.38259941
• SMILES: CC(C)(C)c1ccc2c(c1)c1=NC3=NC(=Nc4c5ccc(cc5c5n4[Si](n1c2=NC1=NC(=N5)c2c1cc(cc2)C(C)(C)C)(O)O)C(C)(C)C)c1c3ccc(c1)C(C)(C)C
• Canonical SMILES: O[Si]1(O)n2c3N=C4N=C(N=c5n1c(=NC1=NC(=Nc2c2c3ccc(c2)C(C)(C)C)c2c1cc(cc2)C(C)(C)C)c1c5cc(cc1)C(C)(C)C)c1c4cc(cc1)C(C)(C)C
• InChI: InChI=1S/C48H50N8O2Si/c1-45(2,3)25-13-17-29-33(21-25)39-49-37(29)51-43-36-24-28(48(10,11)12)16-20-32(36)42-54-40-34-22-26(46(4,5)6)14-18-30(34)38(50-40)52-44-35-23-27(47(7,8)9)15-19-31(35)41(53-39)55(44)59(57,58)56(42)43/h13-24,57-58H,1-12H3
• InChIKey: YTJFELPKNFDSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,13,22,31-tetra-tert-butyl-9,18,27,36,37,39,40,41-octaaza-38-siladecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene-38,38-diol
• IUPAC Traditional name: 4,13,22,31-tetra-tert-butyl-9,18,27,36,37,39,40,41-octaaza-38-siladecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene-38,38-diol
• Synonyms: Silicon 2,9,16,23-tetra-tert-butyl-29H,31H-phthalocyanine dihydroxide; 二氢氧化硅 2,9,16,23-四叔丁基-29H,31H-酞菁

Database IDs

• CAS Number: 85214-70-6
• MDL Number: MFCD00799584
• PubChem SID: 162244907; 24870290
• PubChem CID: 4075329

CALCULATED PROPERTIES

• Acid pKa: 6.28421
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 11.627463
• LogD (pH = 7.4): 10.55594
• Log P: 11.6932
• Molar Refractivity: 236.7456 cm^3
• Polarizability: 94.68436 Å^3
• Polar Surface Area: 127.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 678 nm

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 80%
• Empirical Formula (Hill Notation): C48H50N8O2Si

DETAILS

Sigma Aldrich - 465577

Packaging
100, 500 mg in glass bottle