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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
Names and Synonyms:
Titanyl Phthalocyanine
Titanium, oxo[29H,31H-phthalocyaninato(2-)-κN29,κN30,κN31,κN32]-, (SP-5-12)-
Titanium, oxo[phthalocyaninato(2-)]-
Titanium, oxo[29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-, (SP-5-12)-
29H,31H-Phthalocyanine, titanium complex
(SP-5-12)-Oxo[29H,31H-phthalocyaninato(2-)-κN29,κN30,κN31,κN32]titanium
Titanyl phthalocyanine
Oxytitanium phthalocyanine
Oxo(phthalocyaninato)titanium
T 22S
α-Titanyl phthalocyanine
ELA 7051
Fastogen Blue 8310
Phthalocyanine titanyl complex
CG 01H
TPL 3
Iodide ionophore IV
CGM-A
Identifiers:
SMILES:
[O].[Ti+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc([n-]c4nc(n1)-c1ccccc1-4)-c1ccccc1-3)c1ccccc21
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 576.40 g/mol | CAS Common Chemistry |
| 576.4020000000002 g/mol | RDKit | |
| 576.0926534320001 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 152.91049999999973 | RDKit |
