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Molecule
2,2,4,4,6,6-Hexaphenylcyclotrisiloxane
CAS: 512-63-0 · C36H30O3Si3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 512-63-0
- Molecular Formula
- C36H30O3Si3
- Molecular Mass
- 594.89 g/mol
Identifiers
CAS Registry Number
512-63-0
SMILES
c1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)cc1
InChI Key
VCYDUTCMKSROID-UHFFFAOYSA-N
InChI
InChI=1S/C36H30O3Si3/c1-7-19-31(20-8-1)40(32-21-9-2-10-22-32)37-41(33-23-11-3-12-24-33,34-25-13-4-14-26-34)39-42(38-40,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H
Names and Synonyms
- 2,2,4,4,6,6-Hexaphenylcyclotrisiloxane Systematic Name
- Cyclotrisiloxane, 2,2,4,4,6,6-hexaphenyl- Synonym
- Cyclotrisiloxane, hexaphenyl- Synonym
- 2,2,4,4,6,6-Hexaphenylcyclotrisiloxane Synonym
- Diphenylsiloxane cyclic trimer Synonym
- Hexaphenylcyclotrisiloxane Synonym
- NSC 127080 Synonym
- 2,2,4,4,6,6-Hexakis-phenyl-1,3,5,2,4,6-trioxatrisilinane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 594.89 g/mol | CAS Common Chemistry |
| 594.8910000000002 g/mol | RDKit | |
| 594.891 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.230 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O1[Si](O[Si](O[Si]1(C=2C=CC=CC2)C=3C=CC=CC3)(C=4C=CC=CC4)C=5C=CC=CC5)(C=6C=CC=CC6)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C36H30O3Si3/c1-7-19-31(20-8-1)40(32-21-9-2-10-22-32)37-41(33-23-11-3-12-24-33,34-25-13-4-14-26-34)39-42(38-40,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H | CAS Common Chemistry |
| InChI Key | InChIKey=VCYDUTCMKSROID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | 2,2,4,4,6,6-Hexaphenylcyclotrisiloxane | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 3.819600000000003 | RDKit |
| 3.8196 | RDKit | |
| Molar Refractivity | 176.97299999999956 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 594.1502744100001 g/mol | RDKit |
| Boiling Point | 300 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 594.89 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
