About CID 159557721
CID 159557721 (PubChem CID 159557721) has the molecular formula C74H207BBr3ClN6NaO6
and a molecular weight of 1705.19 g/mol.
Molecular Properties
| Compound Name | CID 159557721 |
|---|
| PubChem CID | 159557721 |
|---|
| Molecular Formula | C74H207BBr3ClN6NaO6 |
|---|
| Molecular Weight | 1705.19 g/mol |
|---|
| Exact Mass | 1701.07 |
|---|
| IUPAC Name | — |
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| SMILES | C.C.CC(=O)OC(C)=O.Cl.NCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Br)cc3)CC2)n1.O=C(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Br)cc2)CC1.OC(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Br)cc2)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].[B].[H-].[Na+] |
|---|
| InChI | InChI=1S/C23H25BrN2O.C23H23BrN2O.C22H25BrN2O.C4H6O3.2CH4.B.ClH.Na.59H2.H/c2*24-19-9-7-16(8-10-19)15-1-5-18(6-2-15)23(27)22-21(17-3-4-17)12-11-20-13-25-14-26(20)22;23-18-9-7-15(8-10-18)14-1-5-17(6-2-14)22(26)21-20(16-3-4-16)12-11-19(13-24)25-21;1-3(5)7-4(2)6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-15,17-18,23,27H,1-6H2;7-15,17-18H,1-6H2;7-12,14,16-17H,1-6,13,24H2;1-2H3;2*1H4;;1H;;59*1H;/q;;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/i;;;;;;;;;59*1+1D; |
|---|
| InChIKey | ZDTMXBUYKVRLNQ-JXRPIJLISA-N |
|---|
| XLogP | 30.49 |
|---|
| TPSA | 171.25 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 12 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 92 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1705.19 |
| LogP ≤ 5 | 30.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of CID 159557721?
The IUPAC name of CID 159557721 (CID 159557721) is not available.
What is the SMILES notation for CID 159557721?
The canonical SMILES for CID 159557721 is C.C.CC(=O)OC(C)=O.Cl.NCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Br)cc3)CC2)n1.O=C(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Br)cc2)CC1.OC(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Br)cc2)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].[B].[H-].[Na+].
What is the InChIKey of CID 159557721?
The InChIKey is ZDTMXBUYKVRLNQ-JXRPIJLISA-N. The full InChI is InChI=1S/C23H25BrN2O.C23H23BrN2O.C22H25BrN2O.C4H6O3.2CH4.B.ClH.Na.59H2.H/c2*24-19-9-7-16(8-10-19)15-1-5-18(6-2-15)23(27)22-21(17-3-4-17)12-11-20-13-25-14-26(20)22;23-18-9-7-15(8-10-18)14-1-5-17(6-2-14)22(26)21-20(16-3-4-16)12-11-19(13-24)25-21;1-3(5)7-4(2)6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-15,17-18,23,27H,1-6H2;7-15,17-18H,1-6H2;7-12,14,16-17H,1-6,13,24H2;1-2H3;2*1H4;;1H;;59*1H;/q;;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/i;;;;;;;;;59*1+1D;.
What are the key properties of CID 159557721?
CID 159557721 has a molecular weight of 1705.19 g/mol, XLogP of 30.49, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159557721 is sourced from PubChem (CID 159557721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).