SDF/Mol File of 9-(3,5-dimethylphenyl)anthracene (C22H18)
Identification of 9-(3,5-dimethylphenyl)anthracene Chemical Compound
| Chemical Formula | C22H18 |
|---|---|
| Molecular Weight | 282.37832 g/mol |
| IUPAC Name | 9-(3,5-dimethylphenyl)anthracene |
| SMILES String | Cc1cc(C)cc(c1)c3c2ccccc2cc4ccccc34 |
| InChI | InChI=1S/C22H18/c1-15-11-16(2)13-19(12-15)22-20-9-5-3-7-17(20)14-18-8-4-6-10-21(18)22/h3-14H,1-2H3 |
| InChIKey | OCZPLDHBNIEBCX-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 9-(3,5-dimethylphenyl)anthracene is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 9-(3,5-dimethylphenyl)anthracene molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 9-(3,5-dimethylphenyl)anthracene Molecule
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Chemical structure of 9-(3,5-dimethylphenyl)anthracene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 9-(3,5-dimethylphenyl)anthracene is available in chemical structure page of 9-(3,5-dimethylphenyl)anthracene, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 9-(3,5-dimethylphenyl)anthracene
The molecular weight of 9-(3,5-dimethylphenyl)anthracene is available in molecular weight page of 9-(3,5-dimethylphenyl)anthracene, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 9-(3,5-dimethylphenyl)anthracene
The chemical formula of 9-(3,5-dimethylphenyl)anthracene is given in chemical formula page of 9-(3,5-dimethylphenyl)anthracene, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 9-(3,5-dimethylphenyl)anthracene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 9-(3,5-dimethylphenyl)anthracene is:
InChI=1S/C22H18/c1-15-11-16(2)13-19(12-15)22-20-9-5-3-7-17(20)14-18-8-4-6-10-21(18)22/h3-14H,1-2H3
It can provide a standard way to encode the molecular information of 9-(3,5-dimethylphenyl)anthracene to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 9-(3,5-dimethylphenyl)anthracene is:
InChIKey=OCZPLDHBNIEBCX-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 9-(3,5-dimethylphenyl)anthracene, but it needs to be linked to the full InChI to get back to the original structure of the 9-(3,5-dimethylphenyl)anthracene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 9-(3,5-dimethylphenyl)anthracene
The 9-(3,5-dimethylphenyl)anthracene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 9-(3,5-dimethylphenyl)anthracene including the registry numbers are listed below, if available:
- 9-(3,5-Xylyl)anthracene
9-(3,5-dimethylphenyl)anthracene Identification Summary Frequently Asked Questions (FAQs)
| What’s the 9-(3,5-dimethylphenyl)anthracene formula? |
|---|
| C22H18 |
| How many atoms and what elements are included in the 9-(3,5-dimethylphenyl)anthracene molecule? |
| 40 atom(s) - 18 Hydrogen atom(s) and 22 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are in the 9-(3,5-dimethylphenyl)anthracene structure? |
| 43 bond(s) - 25 non-H bond(s), 22 multiple bond(s), 1 rotatable bond(s), 22 aromatic bond(s), 4 six-membered ring(s), and 2 ten-membered ring(s) |
| What’s the 9-(3,5-dimethylphenyl)anthracene’s molar mass? |
| 282.37832 g/mol |
| What’s the SMILES structure of 9-(3,5-dimethylphenyl)anthracene? |
| Cc1cc(C)cc(c1)c3c2ccccc2cc4ccccc34 |
| What’s the InChI code of 9-(3,5-dimethylphenyl)anthracene? |
| InChI=1S/C22H18/c1-15-11-16(2)13-19(12-15)22-20-9-5-3-7-17(20)14-18-8-4-6-10-21(18)22/h3-14H,1-2H3 |
| What’s the InChIKey format of 9-(3,5-dimethylphenyl)anthracene? |
| OCZPLDHBNIEBCX-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).