9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene

• ChemBase ID: 109635
• Molecular Formular: C32H16CuN8
• Molecular Mass: 576.06904
• Monoisotopic Mass: 575.07939005
• SMILES: [Cu]1n2c3=NC4=NC(=Nc5c6ccccc6c(N=C6N=C(N=c2c2c3cccc2)c2c6cccc2)n15)c1ccccc41
• Canonical SMILES: c1ccc2c(c1)C1=NC2=Nc2c3ccccc3c3n2[Cu]n2c(=N1)c1ccccc1c2=NC1=NC(=N3)c2c1cccc2
• InChI: InChI=1S/C32H16N8.Cu/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;/h1-16H;/q-2;+2
• InChIKey: XCJYREBRNVKWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene; (9Z,18Z,26Z,35Z)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[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-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
• IUPAC Traditional name: 9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene; (9Z,18Z,26Z,35Z)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[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-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
• Synonyms: COPPER PHTHALOCYANINE; C.I. 74160; Pigment Blue 15; Copper(II) phthalocyanine; 酞菁铜(II)

Database IDs

• CAS Number: 147-14-8
• EC Number: 205-685-1
• MDL Number: MFCD00010719
• Beilstein Number: 4121848
• Merck Index: 142520
• PubChem SID: 162095195
• PubChem CID: 8978

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.2627993
• LogD (pH = 7.4): 6.2628
• Log P: 6.2628
• Molar Refractivity: 156.9528 cm^3
• Polarizability: 64.4764 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 350°C

Safety Information

• RTECS: GL8510000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• Risk Statements: R:36/37/38-58
• Safety Statements: S:20-25-26-37/39-61
• TSCA Listed: 是

DETAILS

MP Biomedicals - 05211962

MP Biomedicals Rare Chemical collection