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Iron(Ii) Phthalocyanine
CAS: 132-16-1 | C32H16FeN8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132-16-1
Molecular Formula:
C32H16FeN8
Molecular Mass:
568.38 g/mol
Names and Synonyms:
Iron(Ii) Phthalocyanine
Iron, [29H,31H-phthalocyaninato(2-)-κN29,κN30,κN31,κN32]-, (SP-4-1)-
Iron, [phthalocyaninato(2-)]-
Iron, [29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-, (SP-4-1)-
Phthalocyanine, iron deriv.
29H,31H-Phthalocyanine, iron complex
(SP-4-1)-[29H,31H-Phthalocyaninato(2-)-κN29,κN30,κN31,κN32]iron
Iron phthalocyanine
Ferrophthalocyanine complex
Iron(II) phthalocyanine
Ferrous phthalocyanine
Phthalocyanine-iron(II)
[Phthalocyaninato(2-)]iron
Iron(2+) phthalocyanine
(Phthalocyaninato)iron
Phthalocyanine iron
[Phthalocyanato(2-)]iron
Ferrophthalocyanine
Sanyo P 26
(Phthalocyaninato)iron(II)
P 26
Iron(2+) phthalocyaninate
P 0774
FePc
Identifiers:
SMILES:
[Fe+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc([n-]c4nc(n1)-c1ccccc1-4)-c1ccccc1-3)c1ccccc21
InChI:
InChI=1S/C32H16N8.Fe/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
Key Properties
Melting Point
>300 °C
CAS Common Chemistry
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 | 568.38 g/mol | CAS Common Chemistry |
| 568.3810000000002 g/mol | RDKit | |
| 568.0847300120001 g/mol | RDKit | |
| 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[Fe+2]([N]24)([N]%108)[N-]57 | CAS Common Chemistry |
| InChI | InChI=1S/C32H16N8.Fe/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=MIINHRNQLVVCEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Iron(II) 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 |
| LogP | 6.028100000000004 | RDKit |
| Molar Refractivity | 152.22399999999973 | RDKit |
