38,38-dichloro-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

• ChemBase ID: 148686
• Molecular Formular: C32H16Cl2N8Si
• Molecular Mass: 611.51454
• Monoisotopic Mass: 610.06442444
• SMILES: c1cc2c3n4c(c2cc1)N=C1N=C(N=c2n(c(=NC5=NC(=N3)c3c5cccc3)c3c2cccc3)[Si]4(Cl)Cl)c2c1cccc2
• Canonical SMILES: Cl[Si]1(Cl)n2c3N=C4N=C(N=c5n1c(=NC1=NC(=Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
• InChI: InChI=1S/C32H16Cl2N8Si/c33-43(34)41-29-21-13-5-6-14-22(21)31(41)39-27-19-11-3-4-12-20(19)28(36-27)40-32-24-16-8-7-15-23(24)30(42(32)43)38-26-18-10-2-1-9-17(18)25(35-26)37-29/h1-16H
• InChIKey: NURIJECXIAPSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 38,38-dichloro-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
• IUPAC Traditional name: 38,38-dichloro-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
• Synonyms: Dichloro(29H,31H-phthalocyaninato)silicon; Phthalocyaninato-dichlorosilane; Silicon phthalocyanine dichloride; 二氯(29H,31H-酞菁)硅; 二氯酞菁硅; 酞菁二氯化硅

Database IDs

• CAS Number: 19333-10-9
• EC Number: 242-969-4
• MDL Number: MFCD00010723
• Beilstein Number: 600612
• PubChem SID: 162242861; 24888343; 24857290
• PubChem CID: 4231103

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.5257993
• LogD (pH = 7.4): 7.5257998
• Log P: 7.5258
• Molar Refractivity: 169.2254 cm^3
• Polarizability: 67.86231 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 702 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

• Purity: ~85% (AT)
• Grade: technical
• Compostion: Dye content, ~85%
• Impurities: ~10% SiO2
• Empirical Formula (Hill Notation): C32H16Cl2N8Si

DETAILS

Sigma Aldrich - 287768

Other Notes
remainder SiO2
Packaging
1, 5 g in glass bottle

Sigma Aldrich - 85366

Other Notes
Starting material for preparing diorgano(phthalocyaninato)silicon1; Preparation of polymeric phthalocyanines2,3; Preparation of stacked silicon phthalocyanines4