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Molecule
4-Bromo-9,9′-Spirobi[9H-Fluorene]
CAS: 1161009-88-6 · C25H15Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1161009-88-6
- Molecular Formula
- C25H15Br
- Molecular Mass
- 395.30 g/mol
Identifiers
CAS Registry Number
1161009-88-6
SMILES
Brc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21
InChI Key
GQXFSXMUBDPXBG-UHFFFAOYSA-N
InChI
InChI=1S/C25H15Br/c26-23-15-7-14-22-24(23)18-10-3-6-13-21(18)25(22)19-11-4-1-8-16(19)17-9-2-5-12-20(17)25/h1-15H
Names and Synonyms
- 4-Bromo-9,9′-Spirobi[9H-Fluorene] Systematic Name
- 9,9′-Spirobi[9H-fluorene], 4-bromo- Synonym
- 4-Bromo-9,9′-spirobi[9H-fluorene] Synonym
- 4-Bromo-9,9′-spirobi[fluorene] Synonym
- 4-Bromospiro[fluorene-9,9′-fluorene] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 395.30 g/mol | CAS Common Chemistry |
| 395.2990000000001 g/mol | RDKit | |
| 395.299 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC2=C1C3=CC=CC=C3C42C=5C=CC=CC5C=6C=CC=CC64 | CAS Common Chemistry |
| InChI | InChI=1S/C25H15Br/c26-23-15-7-14-22-24(23)18-10-3-6-13-21(18)25(22)19-11-4-1-8-16(19)17-9-2-5-12-20(17)25/h1-15H | CAS Common Chemistry |
| InChI Key | InChIKey=GQXFSXMUBDPXBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-9,9′-spirobi[9H-fluorene] | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.7926000000000055 | RDKit |
| 6.7926 | RDKit | |
| Molar Refractivity | 110.44000000000001 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.04 | RDKit |
| Exact Mass | 394.03571258000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 395.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H15Br.
