38,40-dilithio-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene

• ChemBase ID: 144987
• Molecular Formular: C32H18Li2N8
• Molecular Mass: 528.42092
• Monoisotopic Mass: 528.19745172
• SMILES: [Li]n1/c/2=N\c3[nH]c(/N=c/4\n(/c(=N\c5[nH]c(/N=c\1/c1c2cccc1)c1c5cccc1)/c1c4cccc1)[Li])c1c3cccc1
• Canonical SMILES: [Li]n1/c/2=N\c3[nH]c(c4c3cccc4)/N=c\3/c4c(/c(=N/c5[nH]c(/N=c\1/c1c2cccc1)c1ccccc51)/n3[Li])cccc4
• InChI: InChI=1S/C32H18N8.2Li/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,(H2-2,33,34,35,36,37,38,39,40);;/q-2;2*+1
• InChIKey: LIVOFVYCRDSCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 38,40-dilithio-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene
• IUPAC Traditional name: 38,40-dilithio-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene
• Synonyms: 29H,31H-Phthalocyanine dilithium salt; Dilithium phthalocyanine; 29H,31H-酞菁 二锂盐; 酞菁二锂

Database IDs

• CAS Number: 25510-41-2
• MDL Number: MFCD00059094
• PubChem SID: 24862319; 162239198
• PubChem CID: 71311135

CALCULATED PROPERTIES

• Acid pKa: 13.948331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.6599092
• LogD (pH = 7.4): 6.659999
• Log P: 6.66
• Molar Refractivity: 153.9874 cm^3
• Polarizability: 65.12703 Å^3
• Polar Surface Area: 93.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Absorption Wavelength: λmax 658 nm

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-20/21/22-36/37/38
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H360
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Compostion: Dye content, 70%
• Empirical Formula (Hill Notation): C32H16Li2N8

DETAILS

Sigma Aldrich - 362549

Other Notes
Identity and quantity of solvent of crystallization may vary.
Packaging
1, 5 g in glass bottle