About CID 135049026
CID 135049026 (PubChem CID 135049026) has the molecular formula C22H32B
and a molecular weight of 307.31 g/mol.
Molecular Properties
| Compound Name | CID 135049026 |
|---|
| PubChem CID | 135049026 |
|---|
| Molecular Formula | C22H32B |
|---|
| Molecular Weight | 307.31 g/mol |
|---|
| Exact Mass | 307.26 |
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| IUPAC Name | — |
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| SMILES | C[C@H]1[C@H]([B][C@H]2CCCC[C@@H]2c2ccccc2)C[C@@H]2C[C@H]1C2(C)C |
|---|
| InChI | InChI=1S/C22H32B/c1-15-19-13-17(22(19,2)3)14-21(15)23-20-12-8-7-11-18(20)16-9-5-4-6-10-16/h4-6,9-10,15,17-21H,7-8,11-14H2,1-3H3/t15-,17+,18-,19-,20+,21-/m1/s1 |
|---|
| InChIKey | AUOCDLKONFYWTH-YEZXBWKBSA-N |
|---|
| XLogP | 6.33 |
|---|
| TPSA | 0.00 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 23 |
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| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 307.31 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 135049026?
The IUPAC name of CID 135049026 (CID 135049026) is not available.
What is the SMILES notation for CID 135049026?
The canonical SMILES for CID 135049026 is C[C@H]1[C@H]([B][C@H]2CCCC[C@@H]2c2ccccc2)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of CID 135049026?
The InChIKey is AUOCDLKONFYWTH-YEZXBWKBSA-N. The full InChI is InChI=1S/C22H32B/c1-15-19-13-17(22(19,2)3)14-21(15)23-20-12-8-7-11-18(20)16-9-5-4-6-10-16/h4-6,9-10,15,17-21H,7-8,11-14H2,1-3H3/t15-,17+,18-,19-,20+,21-/m1/s1.
What are the key properties of CID 135049026?
CID 135049026 has a molecular weight of 307.31 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135049026 is sourced from PubChem (CID 135049026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).