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: 150178
• Molecular Formular: C32H18N8O2Si
• Molecular Mass: 574.62322
• Monoisotopic Mass: 574.13219839
• SMILES: c1cc2c3n4c(c2cc1)N=C1N=C(N=c2n(c(=NC5=NC(=N3)c3c5cccc3)c3c2cccc3)[Si]4(O)O)c2c1cccc2
• Canonical SMILES: O[Si]1(O)n2c3N=C4N=C(N=c5n1c(=NC1=NC(=Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
• InChI: InChI=1S/C32H18N8O2Si/c41-43(42)39-29-21-13-5-6-14-22(21)31(39)37-27-19-11-3-4-12-20(19)28(34-27)38-32-24-16-8-7-15-23(24)30(40(32)43)36-26-18-10-2-1-9-17(18)25(33-26)35-29/h1-16,41-42H
• InChIKey: IKEIGECHKXPQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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 phthalocyanine dihydroxide; 二羟基硅酞菁

Database IDs

• CAS Number: 19333-15-4
• MDL Number: MFCD00192439
• PubChem SID: 162244339; 24865379
• PubChem CID: 4081430

CALCULATED PROPERTIES

• Acid pKa: 6.28421
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 5.118664
• LogD (pH = 7.4): 4.04714
• Log P: 5.1844
• Molar Refractivity: 162.082 cm^3
• Polarizability: 65.483086 Å^3
• Polar Surface Area: 127.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• 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, 75%
• Empirical Formula (Hill Notation): C32H18N8O2Si

DETAILS

Sigma Aldrich - 406481

Packaging
500 mg in glass bottle