9,18,27,36,37,39,40,41-octaaza-38-cadmadecacyclo[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: 136701
• Molecular Formular: C32H22CdN8
• Molecular Mass: 630.98168
• Monoisotopic Mass: 632.10010074
• SMILES: c1cc2c3n4c(c2cc1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cccc3)c3c2cccc3)[Cd]4)c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c1Nc3[nH]c(c4c3cccc4)Nc3n4[Cd]n1c2Nc1[nH]c(c2c1cccc2)Nc4c1c3cccc1
• InChI: InChI=1S/C32H22N8.Cd/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;/q-2;+2
• InChIKey: TUQGHHLDVUHXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,18,27,36,37,39,40,41-octaaza-38-cadmadecacyclo[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: 9,18,27,36,37,39,40,41-octaaza-38-cadmadecacyclo[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: Cadmium phthalocyanine; 酞菁镉

Database IDs

• CAS Number: 21328-74-5
• MDL Number: MFCD00143894
• PubChem SID: 24879533; 162230971
• PubChem CID: 71309979

CALCULATED PROPERTIES

• Acid pKa: 13.665797
• H Acceptors: 0
• H Donor: 6
• LogD (pH = 5.5): 8.0432
• LogD (pH = 7.4): 8.0432
• Log P: 8.0432
• Molar Refractivity: 151.5446 cm^3
• Polarizability: 67.39286 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 356 °C (dec.)(lit.)
• Absorption Wavelength: λmax 347 nm in methanol

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2570
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2570 6.1/PG 3

Product Information

• Compostion: Dye content, ~95%
• Empirical Formula (Hill Notation): C32H16CdN8