38-chloro-9,18,27,36,37,39,40,41-octaaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene

• ChemBase ID: 150796
• Molecular Formular: C32H22ClGaN8
• Molecular Mass: 623.74668
• Monoisotopic Mass: 622.09116842
• SMILES: c1cc2c3n4c(c2cc1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cccc3)c3c2cccc3)[Ga]4Cl)c2c1cccc2
• Canonical SMILES: Cl[Ga]1n2c3Nc4[nH]c(Nc5n1c(Nc1[nH]c(Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
• InChI: InChI=1S/C32H22N8.ClH.Ga/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;/h1-16,33,36-40H;1H;/q-2;;+3/p-1
• InChIKey: NWQMKZUZZVEQIJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 38-chloro-9,18,27,36,37,39,40,41-octaaza-38-galladecacyclo[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-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
• IUPAC Traditional name: 38-chloro-9,18,27,36,37,39,40,41-octaaza-38-galladecacyclo[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-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
• Synonyms: Phthalocyanine gallium(III) monochloride salt; Gallium(III)-phthalocyanine chloride; 酞菁 单氯化镓(III) 盐; 氯代酞菁镓

Database IDs

• CAS Number: 19717-79-4
• MDL Number: MFCD00192192
• Beilstein Number: 8469090
• PubChem SID: 162244956; 24865596
• PubChem CID: 71311487

CALCULATED PROPERTIES

• Acid pKa: 13.534352
• H Acceptors: 0
• H Donor: 6
• LogD (pH = 5.5): 8.1121
• LogD (pH = 7.4): 8.1121
• Log P: 8.1121
• Molar Refractivity: 157.6809 cm^3
• Polarizability: 68.493866 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 694 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, 97%
• Empirical Formula (Hill Notation): C32H16ClGaN8

DETAILS

Sigma Aldrich - 408808

Packaging
1 g in glass bottle