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Molecule
Titanyl Phthalocyanine
CAS: 26201-32-1 · C32H16N8OTi
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26201-32-1
- Molecular Formula
- C32H16N8OTi
- Molecular Mass
- 576.40 g/mol
Identifiers
CAS Registry Number
26201-32-1
SMILES
[O].[Ti+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc([n-]c4nc(n1)-c1ccccc1-4)-c1ccccc1-3)c1ccccc21
InChI Key
SJHHDDDGXWOYOE-UHFFFAOYSA-N
InChI
InChI=1S/C32H16N8.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;;/h1-16H;;/q-2;;+2
Names and Synonyms
- Titanyl Phthalocyanine Synonym
- Titanium, oxo[29H,31H-phthalocyaninato(2-)-κN29,κN30,κN31,κN32]-, (SP-5-12)- Synonym
- Titanium, oxo[phthalocyaninato(2-)]- Synonym
- Titanium, oxo[29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-, (SP-5-12)- Synonym
- 29H,31H-Phthalocyanine, titanium complex Synonym
- (SP-5-12)-Oxo[29H,31H-phthalocyaninato(2-)-κN29,κN30,κN31,κN32]titanium Synonym
- Titanyl phthalocyanine Synonym
- Oxytitanium phthalocyanine Synonym
- Oxo(phthalocyaninato)titanium Synonym
- T 22S Synonym
- α-Titanyl phthalocyanine Synonym
- ELA 7051 Synonym
- Fastogen Blue 8310 Synonym
- Phthalocyanine titanyl complex Synonym
- CG 01H Synonym
- TPL 3 Synonym
- Iodide ionophore IV Synonym
- CGM-A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 576.40 g/mol | CAS Common Chemistry |
| 576.4020000000002 g/mol | RDKit | |
| 576.402 g/mol | RDKit | |
| 582.45 g/mol | chempirical lib | |
| Canonical SMILES | O=[Ti+2]123[N]4=C5N=C6C=7C=CC=CC7C(=NC=8C=9C=CC=CC9C(=NC%10=C%11C=CC=CC%11=C(N=C4C=%12C=CC=CC5%12)[N-]%101)[N]82)[N-]63 | CAS Common Chemistry |
| InChI | InChI=1S/C32H16N8.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;;/h1-16H;;/q-2;;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=SJHHDDDGXWOYOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Titanyl phthalocyanine | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 134.04 Ų | RDKit |
| LogP | 5.9093000000000035 | RDKit |
| 5.9093 | RDKit | |
| Molar Refractivity | 152.91049999999973 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 576.0926534320001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 576.40 g/mol. Edit any field — others recompute live.
