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Molecule
2-(9,9-Dioctyl-9H-Fluoren-2-Yl)-4,4,5,5-Tetramethyl-1,3,2-Dioxaborolane
CAS: 302554-81-0 · C35H53BO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 302554-81-0
- Molecular Formula
- C35H53BO2
- Molecular Mass
- 516.62 g/mol
Identifiers
CAS Registry Number
302554-81-0
SMILES
CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChI Key
VOASJDUTCQKQLE-UHFFFAOYSA-N
InChI
InChI=1S/C35H53BO2/c1-7-9-11-13-15-19-25-35(26-20-16-14-12-10-8-2)31-22-18-17-21-29(31)30-24-23-28(27-32(30)35)36-37-33(3,4)34(5,6)38-36/h17-18,21-24,27H,7-16,19-20,25-26H2,1-6H3
Names and Synonyms
- 2-(9,9-Dioctyl-9H-Fluoren-2-Yl)-4,4,5,5-Tetramethyl-1,3,2-Dioxaborolane Synonym
- 1,3,2-Dioxaborolane, 2-(9,9-dioctyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl- Synonym
- 2-(9,9-Dioctyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- 2-(9,9-Dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluorene Synonym
- (9,9-Dioctyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- (9,9-Dioctyl-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- 9,9-Dioctyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluorene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 516.62 g/mol | CAS Common Chemistry |
| 516.6190000000003 g/mol | RDKit | |
| 516.619 g/mol | RDKit | |
| 516.617 g/mol | chempirical lib | |
| Canonical SMILES | O1B(OC(C)(C)C1(C)C)C2=CC=C3C=4C=CC=CC4C(C3=C2)(CCCCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C35H53BO2/c1-7-9-11-13-15-19-25-35(26-20-16-14-12-10-8-2)31-22-18-17-21-29(31)30-24-23-28(27-32(30)35)36-37-33(3,4)34(5,6)38-36/h17-18,21-24,27H,7-16,19-20,25-26H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VOASJDUTCQKQLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(9,9-Dioctyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 9.753499999999999 | RDKit |
| 9.7535 | RDKit | |
| 10.32 | chempirical lib | |
| Molar Refractivity | 164.3599999999996 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6571 | RDKit |
| 0.66 | chempirical lib | |
| Exact Mass | 516.413861336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
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MW = 516.62 g/mol. Edit any field — others recompute live.
