38-methyl-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-nonadecaen-38-ol

• ChemBase ID: 145186
• Molecular Formular: C33H20N8OSi
• Molecular Mass: 572.6504
• Monoisotopic Mass: 572.15293383
• SMILES: C[Si]1(n2c3=NC4=NC(=Nc5n1c(c1c5cccc1)N=C1N=C(N=c2c2c3cccc2)c2c1cccc2)c1c4cccc1)O
• Canonical SMILES: C[Si]1(O)n2c3N=C4N=C(N=c5n1c(=NC1=NC(=Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
• InChI: InChI=1S/C33H20N8OSi/c1-43(42)40-30-22-14-6-7-15-23(22)32(40)38-28-20-12-4-5-13-21(20)29(35-28)39-33-25-17-9-8-16-24(25)31(41(33)43)37-27-19-11-3-2-10-18(19)26(34-27)36-30/h2-17,42H,1H3
• InChIKey: RFJMHYRHTVTYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 38-methyl-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-nonadecaen-38-ol
• IUPAC Traditional name: 38-methyl-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-nonadecaen-38-ol
• Synonyms: Methylsilicon(IV) phthalocyanine hydroxide; 甲基氢氧化硅酞菁

Database IDs

• CAS Number: 12119-00-5
• MDL Number: MFCD02093697
• PubChem SID: 24873901; 162239396
• PubChem CID: 15282835

CALCULATED PROPERTIES

• Acid pKa: 8.761433
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.2330627
• LogD (pH = 7.4): 6.214907
• Log P: 6.2333
• Molar Refractivity: 164.8427 cm^3
• Polarizability: 66.75362 Å^3
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 672 nm

Safety Information

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

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C33H20N8OSi

DETAILS

Sigma Aldrich - 516821

Packaging
500 mg in glass bottle