About CID 172999118
CID 172999118 (PubChem CID 172999118) has the molecular formula C42H52Si2Zr2
and a molecular weight of 795.50 g/mol.
Molecular Properties
| Compound Name | CID 172999118 |
|---|
| PubChem CID | 172999118 |
|---|
| Molecular Formula | C42H52Si2Zr2 |
|---|
| Molecular Weight | 795.50 g/mol |
|---|
| Exact Mass | 792.17 |
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| IUPAC Name | — |
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| SMILES | C1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.CC1[C-]=Cc2ccccc21.CC1[C-]=Cc2ccccc21.C[Si]C.C[Si]C.[Zr+2].[Zr+2] |
|---|
| InChI | InChI=1S/2C10H9.2C9H11.2C2H6Si.2Zr/c2*1-8-6-7-9-4-2-3-5-10(8)9;2*1-2-5-9-7-3-6-8(9)4-1;2*1-3-2;;/h2*2-5,7-8H,1H3;2*1-2,4,6,9H,3,5,7H2;2*1-2H3;;/q4*-1;;;2*+2 |
|---|
| InChIKey | JMAFMLPSYKCBSM-UHFFFAOYSA-N |
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| XLogP | 11.78 |
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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 | |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 795.50 |
| LogP ≤ 5 | 11.78 |
| 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 172999118?
The IUPAC name of CID 172999118 (CID 172999118) is not available.
What is the SMILES notation for CID 172999118?
The canonical SMILES for CID 172999118 is C1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.CC1[C-]=Cc2ccccc21.CC1[C-]=Cc2ccccc21.C[Si]C.C[Si]C.[Zr+2].[Zr+2].
What is the InChIKey of CID 172999118?
The InChIKey is JMAFMLPSYKCBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9.2C9H11.2C2H6Si.2Zr/c2*1-8-6-7-9-4-2-3-5-10(8)9;2*1-2-5-9-7-3-6-8(9)4-1;2*1-3-2;;/h2*2-5,7-8H,1H3;2*1-2,4,6,9H,3,5,7H2;2*1-2H3;;/q4*-1;;;2*+2.
What are the key properties of CID 172999118?
CID 172999118 has a molecular weight of 795.50 g/mol, XLogP of 11.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172999118 is sourced from PubChem (CID 172999118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).