About CID 157312960
CID 157312960 (PubChem CID 157312960) has the molecular formula C31H155FN4O2
and a molecular weight of 878.58 g/mol.
Molecular Properties
| Compound Name | CID 157312960 |
|---|
| PubChem CID | 157312960 |
|---|
| Molecular Formula | C31H155FN4O2 |
|---|
| Molecular Weight | 878.58 g/mol |
|---|
| Exact Mass | 878.21 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5c(F)cccc45)nc(OC4CCCC4)c3CC[C@@H]2[C@@H](C)C1=O.[H][3H] |
|---|
| InChI | InChI=1S/C29H27FN4O2.C2H6.61H2/c1-16-21-12-11-20-26(29(21,2)15-23(31-3)25(16)35)33-27(34-28(20)36-17-7-4-5-8-17)19-13-14-32-24-18(19)9-6-10-22(24)30;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6,9-10,13-17,21H,4-5,7-8,11-12H2,1-2H3;1-2H3;61*1H/t16-,21-,29-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1............................................................../s1/i;;60*1+2T;1+2 |
|---|
| InChIKey | BDGGGNYSMXGSBK-XWDGQNLFSA-N |
|---|
| XLogP | 22.03 |
|---|
| TPSA | 69.33 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 878.58 |
| LogP ≤ 5 | 22.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of CID 157312960?
The IUPAC name of CID 157312960 (CID 157312960) is not available.
What is the SMILES notation for CID 157312960?
The canonical SMILES for CID 157312960 is CC.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5c(F)cccc45)nc(OC4CCCC4)c3CC[C@@H]2[C@@H](C)C1=O.[H][3H].
What is the InChIKey of CID 157312960?
The InChIKey is BDGGGNYSMXGSBK-XWDGQNLFSA-N. The full InChI is InChI=1S/C29H27FN4O2.C2H6.61H2/c1-16-21-12-11-20-26(29(21,2)15-23(31-3)25(16)35)33-27(34-28(20)36-17-7-4-5-8-17)19-13-14-32-24-18(19)9-6-10-22(24)30;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6,9-10,13-17,21H,4-5,7-8,11-12H2,1-2H3;1-2H3;61*1H/t16-,21-,29-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1............................................................../s1/i;;60*1+2T;1+2.
What are the key properties of CID 157312960?
CID 157312960 has a molecular weight of 878.58 g/mol, XLogP of 22.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157312960 is sourced from PubChem (CID 157312960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).