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Molecule
Perylenetetracarboxylic Dianhydride
CAS: 128-69-8 · C24H8O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 128-69-8
- Molecular Formula
- C24H8O6
- Molecular Mass
- 392.32 g/mol
Identifiers
CAS Registry Number
128-69-8
SMILES
O=C1OC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)OC5=O
InChI Key
CLYVDMAATCIVBF-UHFFFAOYSA-N
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
Names and Synonyms
- Perylenetetracarboxylic Dianhydride Common Name
- Perylo[3,4-cd:9,10-c'd′]dipyran-1,3,8,10-tetrone Synonym
- 3,4,9,10-Perylenetetracarboxylic 3,4:9,10-dianhydride Synonym
- 3,4,9,10-Perylenetetracarboxylic dianhydride Synonym
- Perylenetetracarboxylic anhydride Synonym
- 3,4:9,10-Perylenetetracarboxylic anhydride Synonym
- Perylenetetracarboxylic acid dianhydride Synonym
- 3,4,9,10-Perylenetetracarboxylic acid dianhydride Synonym
- C.I. Pigment Red 224 Synonym
- Irgazin Red BPT Synonym
- Pigment Red 224 Synonym
- Paliotol Red L 3670 Synonym
- PTCDA Synonym
- Perylenetetracarboxylic dianhydride Synonym
- C.I. 71127 Synonym
- NSC 79895 Synonym
- Irgazin Red BPTN Synonym
- Perylene-3,4:9,10-bis(dicarboxylic anhydride) Synonym
- Perrindo Red R 6420 Synonym
- Perrindo Red 224-229-6420 Synonym
- C.I. PR 224 Synonym
- LV 850 Synonym
- Perylenetetracarboxy-3,4:9,10-dianhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.32 g/mol | CAS Common Chemistry |
| 392.3220000000002 g/mol | RDKit | |
| 392.322 g/mol | RDKit | |
| 394.338 g/mol | chempirical lib | |
| 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 |
| 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 |
| 86.74 Ų | RDKit | |
| LogP | 4.358400000000002 | RDKit |
| 4.3584 | RDKit | |
| Molar Refractivity | 107.14400000000005 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 392.0320879759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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|---|
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 = 392.32 g/mol. Edit any field — others recompute live.
