About CID 167565836
CID 167565836 (PubChem CID 167565836) has the molecular formula C154H309BN17OS
and a molecular weight of 2458.16 g/mol.
Molecular Properties
| Compound Name | CID 167565836 |
|---|
| PubChem CID | 167565836 |
|---|
| Molecular Formula | C154H309BN17OS |
|---|
| Molecular Weight | 2458.16 g/mol |
|---|
| Exact Mass | 2456.45 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.[B] |
|---|
| InChI | InChI=1S/C10H14.3C9H13N.6C8H12N2.C7H11NO.C7H11NS.C5H12.25C2H6.B/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-10-6-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;2*1-7(2,3)6-8-4-5-9-6;1-5(2,3)4;25*1-2;/h4-8H,1-3H3;3*4-7H,1-3H3;6*4-6H,1-3H3;2*4-5H,1-3H3;1-4H3;25*1-2H3; |
|---|
| InChIKey | ORELBKXYCRIQKO-UHFFFAOYSA-N |
|---|
| XLogP | 52.51 |
|---|
| TPSA | 232.27 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 19 |
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| Rotatable Bonds | |
|---|
| Heavy Atoms | 174 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2458.16 |
| LogP ≤ 5 | 52.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
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 167565836?
The IUPAC name of CID 167565836 (CID 167565836) is not available.
What is the SMILES notation for CID 167565836?
The canonical SMILES for CID 167565836 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.[B].
What is the InChIKey of CID 167565836?
The InChIKey is ORELBKXYCRIQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.3C9H13N.6C8H12N2.C7H11NO.C7H11NS.C5H12.25C2H6.B/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-10-6-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;2*1-7(2,3)6-8-4-5-9-6;1-5(2,3)4;25*1-2;/h4-8H,1-3H3;3*4-7H,1-3H3;6*4-6H,1-3H3;2*4-5H,1-3H3;1-4H3;25*1-2H3;.
What are the key properties of CID 167565836?
CID 167565836 has a molecular weight of 2458.16 g/mol, XLogP of 52.51, 0 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167565836 is sourced from PubChem (CID 167565836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).