38,40-dilithio-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

• ChemBase ID: 112318
• Molecular Formular: C32H16Li2N8
• Molecular Mass: 526.40504
• Monoisotopic Mass: 526.18180165
• SMILES: [Li]n1/c/2=N\C3=N/C(=N/c4c5ccccc5c(/N=C/5\N=C(/N=c\1/c1c2cccc1)c1c5cccc1)n4[Li])/c1c3cccc1
• Canonical SMILES: [Li]n1c2/N=C/3\N=C(c4c3cccc4)/N=c\3/c4c(/c(=N/C5=N/C(=N/c1c1c2cccc1)/c1ccccc51)/n3[Li])cccc4
• InChI: InChI=1S/C32H16N8.2Li/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;;/q-2;2*+1
• InChIKey: HQQKMOJOCZFMSV-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^{3,10}.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: 38,40-dilithio-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
• Synonyms: PHTHALOCYANINE LITHIUM SALT

Database IDs

• CAS Number: 25510-41-2
• PubChem SID: 162097310
• PubChem CID: 2735012

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.712798
• LogD (pH = 7.4): 6.7128
• Log P: 6.7128
• Molar Refractivity: 156.9528 cm^3
• Polarizability: 64.538216 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05223492

MP Biomedicals Rare Chemical collection