About CID 160669982
CID 160669982 (PubChem CID 160669982) has the molecular formula C46H205BF2N4NaO2
and a molecular weight of 1075.92 g/mol.
Molecular Properties
| Compound Name | CID 160669982 |
|---|
| PubChem CID | 160669982 |
|---|
| Molecular Formula | C46H205BF2N4NaO2 |
|---|
| Molecular Weight | 1075.92 g/mol |
|---|
| Exact Mass | 1075.58 |
|---|
| IUPAC Name | — |
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| SMILES | O=C(c1c(C2CC2)ccc2cncn12)C1CCC(c2cccc(F)c2)CC1.OC(c1c(C2CC2)ccc2cncn12)C1CCC(c2cccc(F)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].[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+] |
|---|
| InChI | InChI=1S/C23H25FN2O.C23H23FN2O.B.Na.78H2.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;;;78*1H;/q;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/i;;;;78*1+1D; |
|---|
| InChIKey | KUAUHHLTYLTFHF-QNOOTWFESA-N |
|---|
| XLogP | 26.79 |
|---|
| TPSA | 71.90 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| 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 | 1075.92 |
| LogP ≤ 5 | 26.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of CID 160669982?
The IUPAC name of CID 160669982 (CID 160669982) is not available.
What is the SMILES notation for CID 160669982?
The canonical SMILES for CID 160669982 is O=C(c1c(C2CC2)ccc2cncn12)C1CCC(c2cccc(F)c2)CC1.OC(c1c(C2CC2)ccc2cncn12)C1CCC(c2cccc(F)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].[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 160669982?
The InChIKey is KUAUHHLTYLTFHF-QNOOTWFESA-N. The full InChI is InChI=1S/C23H25FN2O.C23H23FN2O.B.Na.78H2.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;;;78*1H;/q;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/i;;;;78*1+1D;.
What are the key properties of CID 160669982?
CID 160669982 has a molecular weight of 1075.92 g/mol, XLogP of 26.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160669982 is sourced from PubChem (CID 160669982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).