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Molecule
4-Hydroxy-Α-(4-Hydroxy-1-Naphthalenyl)-Α-Phenyl-1-Naphthalenemethanol
CAS: 6948-88-5 · C27H20O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6948-88-5
- Molecular Formula
- C27H20O3
- Molecular Mass
- 392.45 g/mol
Identifiers
CAS Registry Number
6948-88-5
SMILES
Oc1ccc(C(O)(c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc12
InChI Key
OUYLDJXFDLBCTQ-UHFFFAOYSA-N
InChI
InChI=1S/C27H20O3/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(30,18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28-30H
Names and Synonyms
- 4-Hydroxy-Α-(4-Hydroxy-1-Naphthalenyl)-Α-Phenyl-1-Naphthalenemethanol Systematic Name
- 1-Naphthalenemethanol, 4-hydroxy-α-(4-hydroxy-1-naphthalenyl)-α-phenyl- Synonym
- 4-Hydroxy-α-(4-hydroxy-1-naphthalenyl)-α-phenyl-1-naphthalenemethanol Synonym
- NSC 68055 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.45 g/mol | CAS Common Chemistry |
| 392.4540000000001 g/mol | RDKit | |
| 392.454 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=2C=CC=CC12)C(O)(C=3C=CC=CC3)C4=CC=C(O)C=5C=CC=CC54 | CAS Common Chemistry |
| InChI | InChI=1S/C27H20O3/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(30,18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28-30H | CAS Common Chemistry |
| InChI Key | InChIKey=OUYLDJXFDLBCTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Hydroxy-α-(4-hydroxy-1-naphthalenyl)-α-phenyl-1-naphthalenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 5.688400000000005 | RDKit |
| 5.6884 | RDKit | |
| Molar Refractivity | 119.76840000000001 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.037 | RDKit |
| 0.04 | chempirical lib | |
| Exact Mass | 392.14124449999997 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.
External Resources
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MW = 392.45 g/mol. Edit any field — others recompute live.
