38-chloro-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-nonadecaene

• ChemBase ID: 158544
• Molecular Formular: C33H19ClN8Si
• Molecular Mass: 591.09606
• Monoisotopic Mass: 590.11904686
• SMILES: C[Si]1(n2c3=NC4=NC(=Nc5n1c(c1c5cccc1)N=C1N=C(N=c2c2c3cccc2)c2c1cccc2)c1c4cccc1)Cl
• Canonical SMILES: C[Si]1(Cl)n2c3N=C4N=C(N=c5n1c(=NC1=NC(=Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
• InChI: InChI=1S/C33H19ClN8Si/c1-43(34)41-30-22-14-6-7-15-23(22)32(41)39-28-20-12-4-5-13-21(20)29(36-28)40-33-25-17-9-8-16-24(25)31(42(33)43)38-27-19-11-3-2-10-18(19)26(35-27)37-30/h2-17H,1H3
• InChIKey: DHBHEIQCZVJYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 38-chloro-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-nonadecaene
• IUPAC Traditional name: 38-chloro-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-nonadecaene
• Synonyms: Methylsilicon(IV) phthalocyanine chloride; 氯甲基硅酞菁

Database IDs

• CAS Number: 12118-97-7
• MDL Number: MFCD00209601
• PubChem SID: 24867144; 162252680
• PubChem CID: 71312660

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.403999
• LogD (pH = 7.4): 7.404
• Log P: 7.404
• Molar Refractivity: 168.4144 cm^3
• Polarizability: 67.93102 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 695 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

Product Information

• Empirical Formula (Hill Notation): C33H19ClN8Si