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Molecule
6,6′-(9H-Fluoren-9-Ylidene)Bis[2-Naphthalenol]
CAS: 934557-66-1 · C33H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 934557-66-1
- Molecular Formula
- C33H22O2
- Molecular Mass
- 450.54 g/mol
Identifiers
CAS Registry Number
934557-66-1
SMILES
Oc1ccc2cc(C3(c4ccc5cc(O)ccc5c4)c4ccccc4-c4ccccc43)ccc2c1
InChI Key
DYOPVXMHYSXHNG-UHFFFAOYSA-N
InChI
InChI=1S/C33H22O2/c34-27-15-11-21-17-25(13-9-23(21)19-27)33(26-14-10-24-20-28(35)16-12-22(24)18-26)31-7-3-1-5-29(31)30-6-2-4-8-32(30)33/h1-20,34-35H
Names and Synonyms
- 6,6′-(9H-Fluoren-9-Ylidene)Bis[2-Naphthalenol] Synonym
- 2-Naphthalenol, 6,6′-(9H-fluoren-9-ylidene)bis- Synonym
- 6,6′-(9H-Fluoren-9-ylidene)bis[2-naphthalenol] Synonym
- 6,6′-(9-Fluorenylidene)-di(2-naphthol) Synonym
- 9,9-Bis(6-hydroxy-2-naphthyl)fluorene Synonym
- BNF Synonym
- 9,9′-Bis(6-hydroxy-2-naphthyl)fluorene Synonym
- 6,6′-(9-Fluorenylidene)bis(2-naphthol) Synonym
- 6,6′-(9H-Fluorene-9,9-diyl)bis(naphthalen-2-ol) Synonym
- 9,9-Bis(6-hydroxynaphthalen-2-yl)fluorene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.54 g/mol | CAS Common Chemistry |
| 450.5370000000002 g/mol | RDKit | |
| 450.537 g/mol | RDKit | |
| Canonical SMILES | OC=1C=CC2=CC(=CC=C2C1)C3(C4=CC=C5C=C(O)C=CC5=C4)C=6C=CC=CC6C=7C=CC=CC73 | CAS Common Chemistry |
| InChI | InChI=1S/C33H22O2/c34-27-15-11-21-17-25(13-9-23(21)19-27)33(26-14-10-24-20-28(35)16-12-22(24)18-26)31-7-3-1-5-29(31)30-6-2-4-8-32(30)33/h1-20,34-35H | CAS Common Chemistry |
| InChI Key | InChIKey=DYOPVXMHYSXHNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6,6′-(9H-Fluoren-9-ylidene)bis[2-naphthalenol] | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 7.767300000000007 | RDKit |
| 7.7673 | RDKit | |
| Molar Refractivity | 142.08759999999978 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0303 | RDKit |
| 0.03 | chempirical lib | |
| Exact Mass | 450.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 450.54 g/mol. Edit any field — others recompute live.
