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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
Loading 3D structure...
Basic Information
CAS Registry Number:
302554-81-0
Molecular Formula:
C35H53BO2
Molecular Mass:
516.62 g/mol
Names and Synonyms:
2-(9,9-Dioctyl-9H-Fluoren-2-Yl)-4,4,5,5-Tetramethyl-1,3,2-Dioxaborolane
1,3,2-Dioxaborolane, 2-(9,9-dioctyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-
2-(9,9-Dioctyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(9,9-Dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluorene
(9,9-Dioctyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
(9,9-Dioctyl-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
9,9-Dioctyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluorene
Identifiers:
SMILES:
CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 516.62 g/mol | CAS Common Chemistry |
| 516.6190000000003 g/mol | RDKit | |
| 516.413861336 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 164.3599999999996 | RDKit |
