4,13,22,31-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: 147298
• Molecular Formular: C56H39AlClN8S4
• Molecular Mass: 1014.656998
• Monoisotopic Mass: 1013.1684436
• SMILES: c1ccc(cc1)Sc1ccc2c(c1)c1Nc3[nH]c(Nc4c5ccc(cc5c5n4[AlH+]n1c2Nc1[nH]c(N5)c2c1cc(cc2)Sc1ccccc1)Sc1ccccc1)c1c3ccc(c1)Sc1ccccc1.[Cl-]
• Canonical SMILES: c1ccc(cc1)Sc1ccc2c(c1)c1Nc3[nH]c(c4c3ccc(c4)Sc3ccccc3)Nc3n4[AlH+]n1c2Nc1[nH]c(c2c1cc(cc2)Sc1ccccc1)Nc4c1c3ccc(c1)Sc1ccccc1.[Cl-]
• InChI: InChI=1S/C56H38N8S4.Al.ClH/c1-5-13-33(14-6-1)65-37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(66-34-15-7-2-8-16-34)22-26-42(46)50(58-55)61-53;;/h1-32,57,60-64H;;1H/q-2;+3;/p-1
• InChIKey: HXDUSTHBIZMJHF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,13,22,31-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: 4,13,22,31-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 2,9,16,23-tetrakis(phenylthio)-29H,31H-phthalocyanine chloride; 2,9,16,23-四(苯基硫代)-29H,31H-酞菁氯化铝

Database IDs

• CAS Number: 155613-95-9
• PubChem SID: 162241488; 24866216
• PubChem CID: 71311266

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: 115.91461 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 210 °C (dec.)(lit.)
• Absorption Wavelength: λmax 725 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 - 418277

Packaging
100 mg in glass bottle