3,12,21,30-tetrakis(phenylsulfanyl)-9,18,27,36,37,39,40,41-octaaza-38-aluminadecacyclo[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-hexadecaen-38-ylium chloride

• ChemBase ID: 147063
• Molecular Formular: C56H39AlClN8S4
• Molecular Mass: 1014.656998
• Monoisotopic Mass: 1013.1684436
• SMILES: c1ccc(cc1)Sc1cccc2c1c1Nc3[nH]c(Nc4c5cccc(c5c5n4[AlH+]n1c2Nc1[nH]c(N5)c2c1c(ccc2)Sc1ccccc1)Sc1ccccc1)c1c3cccc1Sc1ccccc1.[Cl-]
• Canonical SMILES: c1ccc(cc1)Sc1cccc2c1c1Nc3[nH]c(c4c3cccc4Sc3ccccc3)Nc3n4[AlH+]n1c2Nc1[nH]c(c2c1c(ccc2)Sc1ccccc1)Nc4c1c3cccc1Sc1ccccc1.[Cl-]
• InChI: InChI=1S/C56H38N8S4.Al.ClH/c1-5-17-33(18-6-1)65-41-29-13-25-37-45(41)53-57-49(37)62-54-47-39(27-15-31-43(47)67-35-21-9-3-10-22-35)51(59-54)64-56-48-40(28-16-32-44(48)68-36-23-11-4-12-24-36)52(60-56)63-55-46-38(50(58-55)61-53)26-14-30-42(46)66-34-19-7-2-8-20-34;;/h1-32,57,60-64H;;1H/q-2;+3;/p-1
• InChIKey: JWPNATQHLXEGSZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,12,21,30-tetrakis(phenylsulfanyl)-9,18,27,36,37,39,40,41-octaaza-38-aluminadecacyclo[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-hexadecaen-38-ylium chloride
• IUPAC Traditional name: 3,12,21,30-tetrakis(phenylsulfanyl)-9,18,27,36,37,39,40,41-octaaza-38-aluminadecacyclo[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-hexadecaen-38-ylium chloride
• Synonyms: Aluminum 1,8,15,22-tetrakis(phenylthio)-29H,31H-phthalocyanine chloride; 氯化铝1,8,15,22-四(苯基硫代)-29H,31H-酞菁

Database IDs

• CAS Number: 167093-23-4
• MDL Number: MFCD00191717
• PubChem SID: 162241255; 24866215
• PubChem CID: 71311253

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 6
• LogD (pH = 5.5): 18.9588
• LogD (pH = 7.4): 18.9588
• Log P: 18.9588
• Molar Refractivity: 282.281 cm^3
• Polarizability: 115.93621 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 759 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, 90%
• Empirical Formula (Hill Notation): C56H32AlClN8S4

DETAILS

Sigma Aldrich - 418269

Packaging
500 mg in glass bottle