About CID 158255637
CID 158255637 (PubChem CID 158255637) has the molecular formula C124H106F10Ir6N9O5Pt-7
and a molecular weight of 3340.63 g/mol.
Molecular Properties
| Compound Name | CID 158255637 |
|---|
| PubChem CID | 158255637 |
|---|
| Molecular Formula | C124H106F10Ir6N9O5Pt-7 |
|---|
| Molecular Weight | 3340.63 g/mol |
|---|
| Exact Mass | 3343.56 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(=O)C=C(C)O.CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.COc1ccnc(-c2[c-]cc(F)cc2)c1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt] |
|---|
| InChI | InChI=1S/C36H48N2O2.C16H8F2N.C12H9FNO.2C11H6F2N.3C11H7FN.C5H8O2.6Ir.Pt/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-4(6)3-5(2)7;;;;;;;/h13-22,39-40H,1-12H3;1-4,6-9H;2,4-8H,1H3;2*1-4,6-7H;3*1-4,6-8H;3,6H,1-2H3;;;;;;;/q;7*-1;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;; |
|---|
| InChIKey | CPBWMPJJGVHLED-WXFAQDAYSA-N |
|---|
| XLogP | 31.38 |
|---|
| TPSA | 201.94 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 14 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 155 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3340.63 |
| LogP ≤ 5 | 31.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze CID 158255637 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 158255637?
The IUPAC name of CID 158255637 (CID 158255637) is not available.
What is the SMILES notation for CID 158255637?
The canonical SMILES for CID 158255637 is CC(=O)C=C(C)O.CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.COc1ccnc(-c2[c-]cc(F)cc2)c1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].
What is the InChIKey of CID 158255637?
The InChIKey is CPBWMPJJGVHLED-WXFAQDAYSA-N. The full InChI is InChI=1S/C36H48N2O2.C16H8F2N.C12H9FNO.2C11H6F2N.3C11H7FN.C5H8O2.6Ir.Pt/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-4(6)3-5(2)7;;;;;;;/h13-22,39-40H,1-12H3;1-4,6-9H;2,4-8H,1H3;2*1-4,6-7H;3*1-4,6-8H;3,6H,1-2H3;;;;;;;/q;7*-1;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;;.
What are the key properties of CID 158255637?
CID 158255637 has a molecular weight of 3340.63 g/mol, XLogP of 31.38, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158255637 is sourced from PubChem (CID 158255637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).