About CID 161052483
CID 161052483 (PubChem CID 161052483) has the molecular formula C122H87F3N42O3Pt7
and a molecular weight of 3611.87 g/mol.
Molecular Properties
| Compound Name | CID 161052483 |
|---|
| PubChem CID | 161052483 |
|---|
| Molecular Formula | C122H87F3N42O3Pt7 |
|---|
| Molecular Weight | 3611.87 g/mol |
|---|
| Exact Mass | 3609.54 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(C)(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.CC(C)(c1cccc(-n2[c-]ncn2)n1)c1cccc(-n2[c-]ncn2)n1.Cc1cc(-c2cccc(Oc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Cc2[c-]c(-n3cccn3)ccc2)cccc1-n1cccn1.[c-]1c(Oc2[c-]c(-n3cccn3)ccc2)cccc1-n1cccn1.[c-]1ncnn1-c1cccc(Cc2cccc(-n3[c-]ncn3)n2)n1.[c-]1ncnn1-c1cccc(Oc2cccc(-n3[c-]ncn3)n2)n1 |
|---|
| InChI | InChI=1S/C21H18N4.C19H14N4.C18H11F3N6O.C18H12N4O.C17H14N8.C15H10N8.C14H8N8O.7Pt/c1-21(2,17-7-3-9-19(15-17)24-13-5-11-22-24)18-8-4-10-20(16-18)25-14-6-12-23-25;1-5-16(14-18(7-1)22-11-3-9-20-22)13-17-6-2-8-19(15-17)23-12-4-10-21-23;1-10-8-13(25-24-10)11-4-2-6-16(22-11)28-17-7-3-5-12(23-17)14-9-15(27-26-14)18(19,20)21;1-5-15(21-11-3-9-19-21)13-17(7-1)23-18-8-2-6-16(14-18)22-12-4-10-20-22;1-17(2,13-5-3-7-15(22-13)24-11-18-9-20-24)14-6-4-8-16(23-14)25-12-19-10-21-25;1-3-12(20-14(5-1)22-10-16-8-18-22)7-13-4-2-6-15(21-13)23-11-17-9-19-23;1-3-11(21-9-15-7-17-21)19-13(5-1)23-14-6-2-4-12(20-14)22-10-16-8-18-22;;;;;;;/h3-14H,1-2H3;1-12H,13H2;2-9H,1H3;1-12H;3-10H,1-2H3;1-6,8-9H,7H2;1-8H;;;;;;;/q7*-2;7*+2 |
|---|
| InChIKey | WZZAMHRQXMBIAK-UHFFFAOYSA-N |
|---|
| XLogP | 17.73 |
|---|
| TPSA | 475.97 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 43 |
|---|
| Rotatable Bonds | 28 |
|---|
| Heavy Atoms | 177 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3611.87 |
| LogP ≤ 5 | 17.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 43 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze CID 161052483 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 161052483?
The IUPAC name of CID 161052483 (CID 161052483) is not available.
What is the SMILES notation for CID 161052483?
The canonical SMILES for CID 161052483 is CC(C)(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.CC(C)(c1cccc(-n2[c-]ncn2)n1)c1cccc(-n2[c-]ncn2)n1.Cc1cc(-c2cccc(Oc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Cc2[c-]c(-n3cccn3)ccc2)cccc1-n1cccn1.[c-]1c(Oc2[c-]c(-n3cccn3)ccc2)cccc1-n1cccn1.[c-]1ncnn1-c1cccc(Cc2cccc(-n3[c-]ncn3)n2)n1.[c-]1ncnn1-c1cccc(Oc2cccc(-n3[c-]ncn3)n2)n1.
What is the InChIKey of CID 161052483?
The InChIKey is WZZAMHRQXMBIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4.C19H14N4.C18H11F3N6O.C18H12N4O.C17H14N8.C15H10N8.C14H8N8O.7Pt/c1-21(2,17-7-3-9-19(15-17)24-13-5-11-22-24)18-8-4-10-20(16-18)25-14-6-12-23-25;1-5-16(14-18(7-1)22-11-3-9-20-22)13-17-6-2-8-19(15-17)23-12-4-10-21-23;1-10-8-13(25-24-10)11-4-2-6-16(22-11)28-17-7-3-5-12(23-17)14-9-15(27-26-14)18(19,20)21;1-5-15(21-11-3-9-19-21)13-17(7-1)23-18-8-2-6-16(14-18)22-12-4-10-20-22;1-17(2,13-5-3-7-15(22-13)24-11-18-9-20-24)14-6-4-8-16(23-14)25-12-19-10-21-25;1-3-12(20-14(5-1)22-10-16-8-18-22)7-13-4-2-6-15(21-13)23-11-17-9-19-23;1-3-11(21-9-15-7-17-21)19-13(5-1)23-14-6-2-4-12(20-14)22-10-16-8-18-22;;;;;;;/h3-14H,1-2H3;1-12H,13H2;2-9H,1H3;1-12H;3-10H,1-2H3;1-6,8-9H,7H2;1-8H;;;;;;;/q7*-2;7*+2.
What are the key properties of CID 161052483?
CID 161052483 has a molecular weight of 3611.87 g/mol, XLogP of 17.73, 28 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161052483 is sourced from PubChem (CID 161052483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).