About CID 158725637
CID 158725637 (PubChem CID 158725637) has the molecular formula C73H67BBrCl2F5LiN18O12
and a molecular weight of 1653.01 g/mol.
Molecular Properties
| Compound Name | CID 158725637 |
|---|
| PubChem CID | 158725637 |
|---|
| Molecular Formula | C73H67BBrCl2F5LiN18O12 |
|---|
| Molecular Weight | 1653.01 g/mol |
|---|
| Exact Mass | 1650.40 |
|---|
| IUPAC Name | — |
|---|
| SMILES | COC(=O)c1cc(-c2cncnc2)c2c(c1)nc(C)n2C.COC(=O)c1cc(Br)c2c(c1)nc(C)n2C.Cc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c2n1C.Cc1nc2cc(C(=O)O)cc(-c3cncnc3)c2n1C.Nc1ccc(OC(F)(F)Cl)cc1.O[B]Oc1cncnc1.[2H]CF.[Li+].[OH-] |
|---|
| InChI | InChI=1S/C21H16ClF2N5O2.C15H14N4O2.C14H12N4O2.C11H11BrN2O2.C7H6ClF2NO.C4H4BN2O2.CH3F.Li.H2O/c1-12-27-18-8-13(7-17(19(18)29(12)2)14-9-25-11-26-10-14)20(30)28-15-3-5-16(6-4-15)31-21(22,23)24;1-9-18-13-5-10(15(20)21-3)4-12(14(13)19(9)2)11-6-16-8-17-7-11;1-8-17-12-4-9(14(19)20)3-11(13(12)18(8)2)10-5-15-7-16-6-10;1-6-13-9-5-7(11(15)16-3)4-8(12)10(9)14(6)2;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5-9-4-1-6-3-7-2-4;1-2;;/h3-11H,1-2H3,(H,28,30);4-8H,1-3H3;3-7H,1-2H3,(H,19,20);4-5H,1-3H3;1-4H,11H2;1-3,8H;1H3;;1H2/q;;;;;;;+1;/p-1/i;;;;;;1D;; |
|---|
| InChIKey | AKLCWBPZNHOYAU-UMMGPYKBSA-M |
|---|
| XLogP | 10.58 |
|---|
| TPSA | 397.34 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 28 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 113 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1653.01 |
| LogP ≤ 5 | 10.58 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 28 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze CID 158725637 with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of CID 158725637?
The IUPAC name of CID 158725637 (CID 158725637) is not available.
What is the SMILES notation for CID 158725637?
The canonical SMILES for CID 158725637 is COC(=O)c1cc(-c2cncnc2)c2c(c1)nc(C)n2C.COC(=O)c1cc(Br)c2c(c1)nc(C)n2C.Cc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c2n1C.Cc1nc2cc(C(=O)O)cc(-c3cncnc3)c2n1C.Nc1ccc(OC(F)(F)Cl)cc1.O[B]Oc1cncnc1.[2H]CF.[Li+].[OH-].
What is the InChIKey of CID 158725637?
The InChIKey is AKLCWBPZNHOYAU-UMMGPYKBSA-M. The full InChI is InChI=1S/C21H16ClF2N5O2.C15H14N4O2.C14H12N4O2.C11H11BrN2O2.C7H6ClF2NO.C4H4BN2O2.CH3F.Li.H2O/c1-12-27-18-8-13(7-17(19(18)29(12)2)14-9-25-11-26-10-14)20(30)28-15-3-5-16(6-4-15)31-21(22,23)24;1-9-18-13-5-10(15(20)21-3)4-12(14(13)19(9)2)11-6-16-8-17-7-11;1-8-17-12-4-9(14(19)20)3-11(13(12)18(8)2)10-5-15-7-16-6-10;1-6-13-9-5-7(11(15)16-3)4-8(12)10(9)14(6)2;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5-9-4-1-6-3-7-2-4;1-2;;/h3-11H,1-2H3,(H,28,30);4-8H,1-3H3;3-7H,1-2H3,(H,19,20);4-5H,1-3H3;1-4H,11H2;1-3,8H;1H3;;1H2/q;;;;;;;+1;/p-1/i;;;;;;1D;;.
What are the key properties of CID 158725637?
CID 158725637 has a molecular weight of 1653.01 g/mol, XLogP of 10.58, 14 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158725637 is sourced from PubChem (CID 158725637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).