About CID 157219424
CID 157219424 (PubChem CID 157219424) has the molecular formula C46H165BCl2N4NaO2
and a molecular weight of 1028.27 g/mol.
Molecular Properties
| Compound Name | CID 157219424 |
|---|
| PubChem CID | 157219424 |
|---|
| Molecular Formula | C46H165BCl2N4NaO2 |
|---|
| Molecular Weight | 1028.27 g/mol |
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| Exact Mass | 1026.96 |
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| IUPAC Name | — |
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| SMILES | O=C(c1c(C2CC2)ccc2cncn12)C1CCC(c2cccc(Cl)c2)CC1.OC(c1c(C2CC2)ccc2cncn12)C1CCC(c2cccc(Cl)c2)CC1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H-].[Na+] |
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| InChI | InChI=1S/C23H25ClN2O.C23H23ClN2O.B.Na.58H2.H/c2*24-19-3-1-2-18(12-19)15-4-8-17(9-5-15)23(27)22-21(16-6-7-16)11-10-20-13-25-14-26(20)22;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-3,10-17,23,27H,4-9H2;1-3,10-17H,4-9H2;;;58*1H;/q;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/i;;;;58*1+1D; |
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| InChIKey | ZRUXLKBQXVWQEX-UKAMYLRVSA-N |
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| XLogP | 22.90 |
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| TPSA | 71.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 1028.27 |
| LogP ≤ 5 | 22.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of CID 157219424?
The IUPAC name of CID 157219424 (CID 157219424) is not available.
What is the SMILES notation for CID 157219424?
The canonical SMILES for CID 157219424 is O=C(c1c(C2CC2)ccc2cncn12)C1CCC(c2cccc(Cl)c2)CC1.OC(c1c(C2CC2)ccc2cncn12)C1CCC(c2cccc(Cl)c2)CC1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H-].[Na+].
What is the InChIKey of CID 157219424?
The InChIKey is ZRUXLKBQXVWQEX-UKAMYLRVSA-N. The full InChI is InChI=1S/C23H25ClN2O.C23H23ClN2O.B.Na.58H2.H/c2*24-19-3-1-2-18(12-19)15-4-8-17(9-5-15)23(27)22-21(16-6-7-16)11-10-20-13-25-14-26(20)22;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-3,10-17,23,27H,4-9H2;1-3,10-17H,4-9H2;;;58*1H;/q;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/i;;;;58*1+1D;.
What are the key properties of CID 157219424?
CID 157219424 has a molecular weight of 1028.27 g/mol, XLogP of 22.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157219424 is sourced from PubChem (CID 157219424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).