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Molecule
1-Chloro-9,10-Bis(Phenylethynyl)Anthracene
CAS: 41105-35-5 · C30H17Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41105-35-5
- Molecular Formula
- C30H17Cl
- Molecular Mass
- 412.92 g/mol
Identifiers
CAS Registry Number
41105-35-5
SMILES
Clc1cccc2c(C#Cc3ccccc3)c3ccccc3c(C#Cc3ccccc3)c12
InChI Key
IMMCAKJISYGPDQ-UHFFFAOYSA-N
InChI
InChI=1S/C30H17Cl/c31-29-17-9-16-27-26(20-18-22-10-3-1-4-11-22)24-14-7-8-15-25(24)28(30(27)29)21-19-23-12-5-2-6-13-23/h1-17H
Names and Synonyms
- 1-Chloro-9,10-Bis(Phenylethynyl)Anthracene Systematic Name
- Anthracene, 1-chloro-9,10-bis(2-phenylethynyl)- Synonym
- Anthracene, 1-chloro-9,10-bis(phenylethynyl)- Synonym
- 1-Chloro-9,10-bis(2-phenylethynyl)anthracene Synonym
- 1-Chloro-9,10-bis(phenylethynyl)anthracene Synonym
- 9,10-Bis(phenylethynyl)-1-chloroanthracene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.92 g/mol | CAS Common Chemistry |
| 412.91900000000015 g/mol | RDKit | |
| 412.919 g/mol | RDKit | |
| 412.916 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Chloro-9,10-bis(phenylethynyl)anthracene | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC2=C(C#CC=3C=CC=CC3)C=4C=CC=CC4C(C#CC=5C=CC=CC5)=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C30H17Cl/c31-29-17-9-16-27-26(20-18-22-10-3-1-4-11-22)24-14-7-8-15-25(24)28(30(27)29)21-19-23-12-5-2-6-13-23/h1-17H | CAS Common Chemistry |
| InChI Key | InChIKey=IMMCAKJISYGPDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-206 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 1-Chloro-9,10-bis(phenylethynyl)anthracene | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.446000000000005 | RDKit |
| 7.446 | RDKit | |
| Molar Refractivity | 131.30799999999996 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 412.101878224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 412.92 g/mol. Edit any field — others recompute live.
