(9Z,18Z,26Z,35Z)-38-chloro-3,12,21,30-tetraphenoxy-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-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene

• ChemBase ID: 131900
• Molecular Formular: C56H32AlClN8O4
• Molecular Mass: 943.339018
• Monoisotopic Mass: 942.20504285
• SMILES: c1ccc(cc1)Oc1cccc2c1c1N=C3N=C(N=c4c5cccc(c5c5=NC6=NC(=Nc2n1[Al](n45)Cl)c1c6cccc1Oc1ccccc1)Oc1ccccc1)c1c3cccc1Oc1ccccc1
• Canonical SMILES: Cl[Al]1n2c3N=C4N=C(N=c5n1c(=NC1=NC(=Nc2c2c3cccc2Oc2ccccc2)c2c1c(ccc2)Oc1ccccc1)c1c5c(ccc1)Oc1ccccc1)c1c4c(ccc1)Oc1ccccc1
• InChI: InChI=1S/C56H32N8O4.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;;/h1-32H;;1H/q-2;+3;/p-1
• InChIKey: UWEWHPDBQHLHSQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z,18Z,26Z,35Z)-38-chloro-3,12,21,30-tetraphenoxy-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-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
• IUPAC Traditional name: (9Z,18Z,26Z,35Z)-38-chloro-3,12,21,30-tetraphenoxy-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-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
• Synonyms: Aluminum 1,8,15,22-tetraphenoxy-29H,31H-phthalocyanine chloride

Database IDs

• CAS Number: 155613-94-8
• MDL Number: MFCD00191719
• PubChem SID: 24890437; 162226177
• PubChem CID: 16218833

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 12.813298
• LogD (pH = 7.4): 12.8133
• Log P: 12.8133
• Molar Refractivity: 268.0523 cm^3
• Polarizability: 106.9896 Å^3
• Polar Surface Area: 124.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

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, ~80%