12-chloro-2,11,13,22,30,31-hexaaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(29),3,5,7,9,14,16,18,20,23,25,27-dodecaene

• ChemBase ID: 149479
• Molecular Formular: C24H16BClN6
• Molecular Mass: 434.68804
• Monoisotopic Mass: 434.12180262
• SMILES: B1(n2c3c4ccccc4c2[nH]c2[nH]c([nH]c4n1c([nH]3)c1c4cccc1)c1c2cccc1)Cl
• Canonical SMILES: ClB1n2c3[nH]c4[nH]c([nH]c5n1c([nH]c2c1c3cccc1)c1c5cccc1)c1c4cccc1
• InChI: InChI=1S/C24H16BClN6/c26-25-31-21-15-9-3-5-11-17(15)23(31)30-24-18-12-6-4-10-16(18)22(32(24)25)29-20-14-8-2-1-7-13(14)19(27-20)28-21/h1-12,27-30H
• InChIKey: HCWDPUSJIWLJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-2,11,13,22,30,31-hexaaza-12-boraoctacyclo[21.6.1.1^1^0,^1^4.0^3,^1^1.0^4,^9.0^1^3,^2^1.0^1^5,^2^0.0^2^4,^2^9]hentriaconta-1(29),3,5,7,9,14,16,18,20,23,25,27-dodecaene
• IUPAC Traditional name: 12-chloro-2,11,13,22,30,31-hexaaza-12-boraoctacyclo[21.6.1.1^1^0,^1^4.0^3,^1^1.0^4,^9.0^1^3,^2^1.0^1^5,^2^0.0^2^4,^2^9]hentriaconta-1(29),3,5,7,9,14,16,18,20,23,25,27-dodecaene
• Synonyms: Boron subphthalocyanine chloride; 氯化硼亚酞菁

Database IDs

• CAS Number: 36530-06-0
• MDL Number: MFCD00209549
• PubChem SID: 24866641; 162243644
• PubChem CID: 71311415

CALCULATED PROPERTIES

• Acid pKa: 14.147416
• H Acceptors: 0
• H Donor: 4
• LogD (pH = 5.5): 6.6417
• LogD (pH = 7.4): 6.6417
• Log P: 6.6417
• Molar Refractivity: 137.9173 cm^3
• Polarizability: 51.05551 Å^3
• Polar Surface Area: 71.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >360 °C(lit.)
• Absorption Wavelength: λmax 565 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, ~85%
• OPV Device Performance: ITO/MoO3/SubPc/F16CuPc/BCP/Al1• Short-circuit current density (Jsc): 2.54 mA/cm2• Open-circuit voltage (Voc): 0.4 V• Fill Factor (FF): 0.55• Power Conversion Efficiency (PCE): 0.56 %; ITO/SubPc/F16CuPc/Al1• Short-circuit current density (Jsc): 0.46 mA/cm2• Open-circuit voltage (Voc): 0.22 V• Fill Factor (FF): 0.21• Power Conversion Efficiency (PCE): 0.02 %; ITO/SubPc/F16CuPc/BCP/Al1• Short-circuit current density (Jsc): 1.9 mA/cm2• Open-circuit voltage (Voc): 0.21 V• Fill Factor (FF): 0.31• Power Conversion Efficiency (PCE): 0.13 %
• Empirical Formula (Hill Notation): C24H12BClN6

DETAILS

Sigma Aldrich - 425540

Packaging
1 g in glass bottle