9,18,27,36,37,39,40,41-octaaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-ol

• ChemBase ID: 139121
• Molecular Formular: C32H23GaN8O
• Molecular Mass: 605.30102
• Monoisotopic Mass: 604.1250554
• SMILES: c1cc2c3n4c(c2cc1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cccc3)c3c2cccc3)[Ga]4O)c2c1cccc2
• Canonical SMILES: O[Ga]1n2c3Nc4[nH]c(Nc5n1c(Nc1[nH]c(Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
• InChI: InChI=1S/C32H22N8.Ga.H2O/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;;/h1-16,33,36-40H;;1H2/q-2;+3;/p-1
• InChIKey: AINAOPOVMBNTSJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,18,27,36,37,39,40,41-octaaza-38-galladecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-ol
• IUPAC Traditional name: 9,18,27,36,37,39,40,41-octaaza-38-galladecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-ol
• Synonyms: Gallium(III) phthalocyanine hydroxide; 肽菁化镓

Database IDs

• CAS Number: 63371-84-6
• MDL Number: MFCD00216658
• PubChem SID: 162233371; 24867642
• PubChem CID: 71310214

CALCULATED PROPERTIES

• Acid pKa: 13.407876
• H Acceptors: 1
• H Donor: 7
• LogD (pH = 5.5): 6.9414
• LogD (pH = 7.4): 6.9413996
• Log P: 6.9414
• Molar Refractivity: 154.1092 cm^3
• Polarizability: 67.30414 Å^3
• Polar Surface Area: 124.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 695 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Compostion: Dye content, 75%
• Empirical Formula (Hill Notation): C32H17GaN8O