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Molecule
3,3-Diphenyl-3H-Naphtho[2,1-B]Pyran
CAS: 4222-20-2 · C25H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4222-20-2
- Molecular Formula
- C25H18O
- Molecular Mass
- 334.42 g/mol
Identifiers
CAS Registry Number
4222-20-2
SMILES
C1=CC(c2ccccc2)(c2ccccc2)Oc2ccc3ccccc3c21
InChI Key
UBNNJVRNPJVYBU-UHFFFAOYSA-N
InChI
InChI=1S/C25H18O/c1-3-10-20(11-4-1)25(21-12-5-2-6-13-21)18-17-23-22-14-8-7-9-19(22)15-16-24(23)26-25/h1-18H
Names and Synonyms
- 3,3-Diphenyl-3H-Naphtho[2,1-B]Pyran Systematic Name
- 3H-Naphtho[2,1-b]pyran, 3,3-diphenyl- Synonym
- 3,3-Diphenyl-3H-naphtho[2,1-b]pyran Synonym
- 2,2-Diphenyl-5,6-benzo(2H)chromene Synonym
- Variacrol Yellow L Synonym
- D 3197 Synonym
- Photopia AQ Ink Yellow Synonym
- 3,3-Diphenylbenzo[f]chromene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.42 g/mol | CAS Common Chemistry |
| 334.41800000000006 g/mol | RDKit | |
| 334.418 g/mol | RDKit | |
| Canonical SMILES | O1C2=CC=C3C=CC=CC3=C2C=CC1(C=4C=CC=CC4)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C25H18O/c1-3-10-20(11-4-1)25(21-12-5-2-6-13-21)18-17-23-22-14-8-7-9-19(22)15-16-24(23)26-25/h1-18H | CAS Common Chemistry |
| InChI Key | InChIKey=UBNNJVRNPJVYBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 3,3-Diphenyl-3H-naphtho[2,1-b]pyran | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 6.189200000000005 | RDKit |
| 6.1892 | RDKit | |
| Molar Refractivity | 107.27400000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.04 | RDKit |
| Exact Mass | 334.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 334.42 g/mol. Edit any field — others recompute live.
