16-chloro-2,15,17,30,42,43-hexaaza-16-boraundecacyclo[29.10.1.114,18.03,15.04,13.06,11.017,29.019,28.021,26.032,41.034,39]tritetraconta-1(41),3,5,7,9,11,13,18,20,22,24,26,28,31,33,35,37,39-octadecaene

• ChemBase ID: 136868
• Molecular Formular: C36H22BClN6
• Molecular Mass: 584.86408
• Monoisotopic Mass: 584.16875281
• SMILES: B1(n2c3c4cc5ccccc5cc4c2[nH]c2[nH]c([nH]c4n1c([nH]3)c1c4cc3ccccc3c1)c1c2cc2ccccc2c1)Cl
• Canonical SMILES: ClB1n2c3[nH]c4[nH]c([nH]c5n1c([nH]c2c1c3cc2c(c1)cccc2)c1c5cc2c(c1)cccc2)c1c4cc2c(c1)cccc2
• InChI: InChI=1S/C36H22BClN6/c38-37-43-33-27-15-21-9-3-5-11-23(21)17-29(27)35(43)42-36-30-18-24-12-6-4-10-22(24)16-28(30)34(44(36)37)41-32-26-14-20-8-2-1-7-19(20)13-25(26)31(39-32)40-33/h1-18,39-42H
• InChIKey: NEOAWXIETLWWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-chloro-2,15,17,30,42,43-hexaaza-16-boraundecacyclo[29.10.1.1^1^4,^1^8.0^3,^1^5.0^4,^1^3.0^6,^1^1.0^1^7,^2^9.0^1^9,^2^8.0^2^1,^2^6.0^3^2,^4^1.0^3^4,^3^9]tritetraconta-1(41),3,5,7,9,11,13,18,20,22,24,26,28,31,33,35,37,39-octadecaene
• IUPAC Traditional name: 16-chloro-2,15,17,30,42,43-hexaaza-16-boraundecacyclo[29.10.1.1^1^4,^1^8.0^3,^1^5.0^4,^1^3.0^6,^1^1.0^1^7,^2^9.0^1^9,^2^8.0^2^1,^2^6.0^3^2,^4^1.0^3^4,^3^9]tritetraconta-1(41),3,5,7,9,11,13,18,20,22,24,26,28,31,33,35,37,39-octadecaene
• Synonyms: Boron sub-2,3-naphthalocyanine chloride; sub-2,3-萘酞菁硼氯化物

Database IDs

• CAS Number: 142710-56-3
• MDL Number: MFCD00209548
• PubChem SID: 24866777; 162231135
• PubChem CID: 71309998

CALCULATED PROPERTIES

• Acid pKa: 14.094864
• H Acceptors: 0
• H Donor: 4
• LogD (pH = 5.5): 9.6483
• LogD (pH = 7.4): 9.6483
• Log P: 9.6483
• Molar Refractivity: 187.2679 cm^3
• Polarizability: 73.93088 Å^3
• Polar Surface Area: 71.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 270-276 °C(lit.)
• Absorption Wavelength: λmax 673 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 75%
• Empirical Formula (Hill Notation): C36H18BClN6