silicon(4+) ion 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(36),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28,30,32,34-nonadecaene-37,38-diide dichloride

• ChemBase ID: 112236
• Molecular Formular: C32H20Cl2N8Si
• Molecular Mass: 615.5463
• Monoisotopic Mass: 614.09572457
• SMILES: [SiH4+4].[Cl-].[Cl-].[n-]1/c/2=N\c3c4ccccc4c([n-]3)/N=C/3\N=C(/N=C/4\N=C(/N=c\1/c1ccccc21)c1ccccc41)c1ccccc31
• Canonical SMILES: c1ccc2c(c1)C1=N/C/2=N\c2[n-]c(c3c2cccc3)/N=c/2\[n-]/c(=N\C3=N/C(=N\1)/c1ccccc31)/c1c2cccc1.[SiH4+4].[Cl-].[Cl-]
• InChI: InChI=1S/C32H16N8.2ClH.Si/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;2*1H;/q-2;;;+4/p-2
• InChIKey: IOHSPVIOKFLGPK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: silicon(4+) ion 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(36),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28,30,32,34-nonadecaene-37,38-diide dichloride
• IUPAC Traditional name: silicon(4+) 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(36),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28,30,32,34-nonadecaene-37,38-diide dichloride
• Synonyms: DICHLOROSILICON PHTHALOCYANINE

Database IDs

• CAS Number: 19333-10-9
• EC Number: 242-969-4
• PubChem SID: 162097300
• PubChem CID: 167802

CALCULATED PROPERTIES

• Acid pKa: 13.746116
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 6.4891567
• LogD (pH = 7.4): 6.489163
• Log P: 6.489163
• Molar Refractivity: 156.9528 cm^3
• Polarizability: 61.64433 Å^3
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05223079

MP Biomedicals Rare Chemical collection