2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

• ChemBase ID: 110867
• Molecular Formular: C32H18N8
• Molecular Mass: 514.53892
• Monoisotopic Mass: 514.16544262
• SMILES: [nH]1/c/2=N\C3=N/C(=N/c4c5ccccc5c([nH]4)/N=C/4\N=C(/N=c\1/c1c2cccc1)c1c4cccc1)/c1ccccc31
• Canonical SMILES: c1ccc2c(c1)C1=N/C/2=N\c2[nH]c(c3c2cccc3)/N=C\2/N=C(/N=c/3\[nH]/c(=N\1)/c1ccccc31)c1c2cccc1
• InChI: InChI=1S/C32H18N8/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,(H2,33,34,35,36,37,38,39,40)
• InChIKey: IEQIEDJGQAUEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^3,^1^0.1^1^2,^1^9.1^2^1,^2^8.0^4,^9.0^1^3,^1^8.0^2^2,^2^7.0^3^1,^3^6]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene; 2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• IUPAC Traditional name: phthalocyanine
• Synonyms: Phthalocyanine; PHTHALOCYANINE, PLATINUM; PHTHALOCYANINE; 酞菁染料

Database IDs

• CAS Number: 574-93-6
• EC Number: 209-378-3
• MDL Number: MFCD00005085
• PubChem SID: 162103058
• PubChem CID: 5282330

CALCULATED PROPERTIES

• Acid pKa: 13.613623
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.489162
• LogD (pH = 7.4): 6.489163
• Log P: 6.489163
• Molar Refractivity: 155.7314 cm^3
• Polarizability: 62.18881 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: > 208°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

DETAILS

MP Biomedicals - 05216700

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05222209

MP Biomedicals Rare Chemical collection