38-oxo-9,18,27,36,37,39,40,41-octaaza-38-titanadecacyclo[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-hexadecaene

• ChemBase ID: 134561
• Molecular Formular: C32H22N8OTi
• Molecular Mass: 582.43708
• Monoisotopic Mass: 582.13960366
• SMILES: c1cc2c3n4c(c2cc1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cccc3)c3c2cccc3)[Ti]4=O)c2c1cccc2
• Canonical SMILES: O=[Ti]1n2c3Nc4[nH]c(Nc5n1c(Nc1[nH]c(Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
• InChI: InChI=1S/C32H22N8.O.Ti/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;;/q-2;;+2
• InChIKey: DKFBNIVSCRIDLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 38-oxo-9,18,27,36,37,39,40,41-octaaza-38-titanadecacyclo[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-hexadecaene
• IUPAC Traditional name: 38-oxo-9,18,27,36,37,39,40,41-octaaza-38-titanadecacyclo[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-hexadecaene
• Synonyms: Titanyl phthalocyanine; Iodide Ionophore IV; Titanyl phthalocyanine; 氧钛酞菁; 碘离子载体 IV; 氧钛酞菁

Database IDs

• CAS Number: 26201-32-1
• MDL Number: MFCD00145414
• PubChem SID: 24879530; 24865254; 162228837; 24879531
• PubChem CID: 71308816

CALCULATED PROPERTIES

• Acid pKa: 11.337125
• H Acceptors: 1
• H Donor: 6
• LogD (pH = 5.5): 8.327399
• LogD (pH = 7.4): 8.327356
• Log P: 8.3274
• Molar Refractivity: 149.5749 cm^3
• Polarizability: 66.32703 Å^3
• Polar Surface Area: 121.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 395.1 °C (dec.)(lit.)
• Absorption Wavelength: λmax 692 nm; λmax 692 nm in chlorobenzene

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: Selectophore™
• Compostion: Dye content, 95%
• Quality: function tested
• Empirical Formula (Hill Notation): C32H16N8OTi

DETAILS

Sigma Aldrich - 404551

Application
Sensitizer for electrophotography.
Packaging
1 g in glass bottle

Sigma Aldrich - 556181

Application
Sensitizer for electrophotography.

Sigma Aldrich - 556203

Application
Sensitizer for electrophotography.
Packaging
1 g in glass bottle

Sigma Aldrich - 57521

Application
Iodide-selective electrode based on Titanyl phthalocyanine.
Sensitizer for electrophotography.
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH