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Perylenetetracarboxylic Dianhydride
CAS: 128-69-8 | C24H8O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
128-69-8
Molecular Formula:
C24H8O6
Molecular Mass:
392.32 g/mol
Names and Synonyms:
Perylenetetracarboxylic Dianhydride
Perylo[3,4-cd:9,10-c'd′]dipyran-1,3,8,10-tetrone
3,4,9,10-Perylenetetracarboxylic 3,4:9,10-dianhydride
3,4,9,10-Perylenetetracarboxylic dianhydride
Perylenetetracarboxylic anhydride
3,4:9,10-Perylenetetracarboxylic anhydride
Perylenetetracarboxylic acid dianhydride
3,4,9,10-Perylenetetracarboxylic acid dianhydride
C.I. Pigment Red 224
Irgazin Red BPT
Pigment Red 224
Paliotol Red L 3670
PTCDA
Perylenetetracarboxylic dianhydride
C.I. 71127
NSC 79895
Irgazin Red BPTN
Perylene-3,4:9,10-bis(dicarboxylic anhydride)
Perrindo Red R 6420
Perrindo Red 224-229-6420
C.I. PR 224
LV 850
Perylenetetracarboxy-3,4:9,10-dianhydride
Identifiers:
SMILES:
O=C1OC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)OC5=O
InChI:
InChI=1S/C24H8O6/c25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11/h1-8H
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 | 392.32 g/mol | CAS Common Chemistry |
| 392.3220000000002 g/mol | RDKit | |
| 392.0320879759999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perylenetetracarboxylic_dianhydride | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C=2C=CC=3C4=CC=C5C(=O)OC(=O)C6=CC=C(C7=CC=C1C2C73)C4=C65 | CAS Common Chemistry |
| InChI | InChI=1S/C24H8O6/c25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=CLYVDMAATCIVBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4,9,10-Perylenetetracarboxylic dianhydride | CAS Common Chemistry |
| Perylenetetracarboxylic dianhydride | CAS Common Chemistry | |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| LogP | 4.358400000000002 | RDKit |
| Molar Refractivity | 107.14400000000005 | RDKit |
