SDF/Mol File of 1,3-Diphenyl-2-methylpropane (C16H18)
Identification of 1,3-Diphenyl-2-methylpropane Chemical Compound
Chemical Formula | C16H18 |
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Molecular Weight | 210.31412 g/mol |
IUPAC Name | (2-benzylpropyl)benzene |
SMILES String | CC(Cc1ccccc1)Cc2ccccc2 |
InChI | InChI=1S/C16H18/c1-14(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3 |
InChIKey | LAOWWDHMKNDGNY-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1,3-Diphenyl-2-methylpropane 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 1,3-Diphenyl-2-methylpropane 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 1,3-Diphenyl-2-methylpropane Molecule
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Chemical structure of 1,3-Diphenyl-2-methylpropane
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1,3-Diphenyl-2-methylpropane is available in chemical structure page of 1,3-Diphenyl-2-methylpropane, 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 1,3-Diphenyl-2-methylpropane
The molecular weight of 1,3-Diphenyl-2-methylpropane is available in molecular weight page of 1,3-Diphenyl-2-methylpropane, 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 1,3-Diphenyl-2-methylpropane
The chemical formula of 1,3-Diphenyl-2-methylpropane is given in chemical formula page of 1,3-Diphenyl-2-methylpropane, 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 1,3-Diphenyl-2-methylpropane
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1,3-Diphenyl-2-methylpropane is:
InChI=1S/C16H18/c1-14(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3
It can provide a standard way to encode the molecular information of 1,3-Diphenyl-2-methylpropane 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 1,3-Diphenyl-2-methylpropane is:
InChIKey=LAOWWDHMKNDGNY-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1,3-Diphenyl-2-methylpropane, but it needs to be linked to the full InChI to get back to the original structure of the 1,3-Diphenyl-2-methylpropane since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1,3-Diphenyl-2-methylpropane
The 1,3-Diphenyl-2-methylpropane compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1,3-Diphenyl-2-methylpropane including the registry numbers are listed below, if available:
- BENZENE,1,1'-(2-METHYL-1,3-PROPANEDIYL)BIS- (9CI)
- Benzene,1'-(2-methyl-1,3-propanediyl)bis-
- MFCD01632134
- (2-methyl-3-phenylpropyl)benzene
- Benzene, 1,1'-(2-methyl-1,3-propanediyl)bis-
- 1520-46-3
- 1,3-Diphenyl-2-methylpropane
1,3-Diphenyl-2-methylpropane Identification Summary Frequently Asked Questions (FAQs)
What’s the 1,3-Diphenyl-2-methylpropane formula? |
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C16H18 |
How many atoms and what elements are included in the 1,3-Diphenyl-2-methylpropane molecule? |
34 atom(s) - 18 Hydrogen atom(s) and 16 Carbon atom(s) |
How many chemical bonds and what kind of bonds are in the 1,3-Diphenyl-2-methylpropane structure? |
35 bond(s) - 17 non-H bond(s), 12 multiple bond(s), 4 rotatable bond(s), 12 aromatic bond(s), and 2 six-membered ring(s) |
What’s the 1,3-Diphenyl-2-methylpropane’s molar mass? |
210.31412 g/mol |
What’s the SMILES structure of 1,3-Diphenyl-2-methylpropane? |
CC(Cc1ccccc1)Cc2ccccc2 |
What’s the InChI code of 1,3-Diphenyl-2-methylpropane? |
InChI=1S/C16H18/c1-14(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3 |
What’s the InChIKey format of 1,3-Diphenyl-2-methylpropane? |
LAOWWDHMKNDGNY-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).