About CID 173178397
CID 173178397 (PubChem CID 173178397) has the molecular formula C52H68Cl2SiZr
and a molecular weight of 883.33 g/mol.
Molecular Properties
| Compound Name | CID 173178397 |
|---|
| PubChem CID | 173178397 |
|---|
| Molecular Formula | C52H68Cl2SiZr |
|---|
| Molecular Weight | 883.33 g/mol |
|---|
| Exact Mass | 880.35 |
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| IUPAC Name | — |
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| SMILES | CCCCc1cc2c(-c3ccccc3C(C)C)c(CCC)ccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(C)C)c(CCC)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl |
|---|
| InChI | InChI=1S/2C25H31.C2H6Si.2ClH.Zr/c2*1-5-7-11-19-16-21-15-14-20(10-6-2)25(24(21)17-19)23-13-9-8-12-22(23)18(3)4;1-3-2;;;/h2*8-9,12-18H,5-7,10-11H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2 |
|---|
| InChIKey | BEIZPZYKZNMWEQ-UHFFFAOYSA-L |
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| XLogP | 17.45 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 883.33 |
| LogP ≤ 5 | 17.45 |
| 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 173178397?
The IUPAC name of CID 173178397 (CID 173178397) is not available.
What is the SMILES notation for CID 173178397?
The canonical SMILES for CID 173178397 is CCCCc1cc2c(-c3ccccc3C(C)C)c(CCC)ccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(C)C)c(CCC)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178397?
The InChIKey is BEIZPZYKZNMWEQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H31.C2H6Si.2ClH.Zr/c2*1-5-7-11-19-16-21-15-14-20(10-6-2)25(24(21)17-19)23-13-9-8-12-22(23)18(3)4;1-3-2;;;/h2*8-9,12-18H,5-7,10-11H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178397?
CID 173178397 has a molecular weight of 883.33 g/mol, XLogP of 17.45, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178397 is sourced from PubChem (CID 173178397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).