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Molecule
Zinc Phthalocyanine
CAS: 14320-04-8 · C32H16N8Zn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14320-04-8
- Molecular Formula
- C32H16N8Zn
- Molecular Mass
- 577.93 g/mol
Identifiers
CAS Registry Number
14320-04-8
SMILES
[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc([n-]c4nc(n1)-c1ccccc1-4)-c1ccccc1-3)c1ccccc21
InChI Key
PODBBOVVOGJETB-UHFFFAOYSA-N
InChI
InChI=1S/C32H16N8.Zn/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
- Zinc Phthalocyanine Common Name
- Zinc, [29H,31H-phthalocyaninato(2-)-κN29,κN30,κN31,κN32]-, (SP-4-1)- Synonym
- Zinc, [phthalocyaninato(2-)]- Synonym
- Zinc, [29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-, (SP-4-1)- Synonym
- Phthalocyanine, zinc deriv. Synonym
- 29H,31H-Phthalocyanine, zinc complex Synonym
- 29H,31H-Phthalocyanine, zinc deriv. Synonym
- (SP-4-1)-[29H,31H-Phthalocyaninato(2-)-κN29,κN30,κN31,κN32]zinc Synonym
- Zinc phthalocyanine Synonym
- Zinc phthalocyanine complex Synonym
- Phthalocyaninatozinc Synonym
- Zinc(II) phthalocyanine Synonym
- CGP 55847 Synonym
- Ciaftalan zinc Synonym
- Zinc(2+) phthalocyaninate Synonym
- Fastogen Blue 8510 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 577.93 g/mol | CAS Common Chemistry |
| 577.9260000000002 g/mol | RDKit | |
| 577.926 g/mol | RDKit | |
| 581.948 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=2C=3C=CC=CC3C4=NC5=C6C=CC=CC6=C7N=C8C=9C=CC=CC9C=%10N=C%11C=%12C=CC=CC%12C1[N-]%11[Zn+2]([N]24)([N]%108)[N-]57 | CAS Common Chemistry |
| InChI | InChI=1S/C32H16N8.Zn/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=PODBBOVVOGJETB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Zinc phthalocyanine | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 105.53999999999999 Ų | RDKit |
| 105.54 Ų | RDKit | |
| 98.88 Ų | chempirical lib | |
| LogP | 6.028100000000004 | RDKit |
| 6.0281 | RDKit | |
| Molar Refractivity | 152.22399999999973 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 576.0789347120001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 577.93 g/mol. Edit any field — others recompute live.
