About CID 87394522
CID 87394522 (PubChem CID 87394522) has the molecular formula C17H21BrCl2SiZr-4
and a molecular weight of 495.48 g/mol.
Molecular Properties
| Compound Name | CID 87394522 |
|---|
| PubChem CID | 87394522 |
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| Molecular Formula | C17H21BrCl2SiZr-4 |
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| Molecular Weight | 495.48 g/mol |
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| Exact Mass | 491.90 |
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| IUPAC Name | — |
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| SMILES | Cc1cc2c(Br)cccc2[cH-]1.Cl.Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[Si]=[Zr] |
|---|
| InChI | InChI=1S/C10H8Br.C5H5.2CH3.2ClH.Si.Zr/c1-7-5-8-3-2-4-10(11)9(8)6-7;1-2-4-5-3-1;;;;;;/h2-6H,1H3;1-3H,4H2;2*1H3;2*1H;;/q4*-1;;;; |
|---|
| InChIKey | RVVLDAWBYGJUHT-UHFFFAOYSA-N |
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| XLogP | 6.30 |
|---|
| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 22 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 495.48 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 87394522?
The IUPAC name of CID 87394522 (CID 87394522) is not available.
What is the SMILES notation for CID 87394522?
The canonical SMILES for CID 87394522 is Cc1cc2c(Br)cccc2[cH-]1.Cl.Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87394522?
The InChIKey is RVVLDAWBYGJUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br.C5H5.2CH3.2ClH.Si.Zr/c1-7-5-8-3-2-4-10(11)9(8)6-7;1-2-4-5-3-1;;;;;;/h2-6H,1H3;1-3H,4H2;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87394522?
CID 87394522 has a molecular weight of 495.48 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87394522 is sourced from PubChem (CID 87394522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).