About CID 160526789
CID 160526789 (PubChem CID 160526789) has the molecular formula C159H107BIrN8PS-
and a molecular weight of 2395.73 g/mol.
Molecular Properties
| Compound Name | CID 160526789 |
|---|
| PubChem CID | 160526789 |
|---|
| Molecular Formula | C159H107BIrN8PS- |
|---|
| Molecular Weight | 2395.73 g/mol |
|---|
| Exact Mass | 2394.78 |
|---|
| IUPAC Name | — |
|---|
| SMILES | [B]CP.[Ir].[c-]1ccccc1-c1ccccn1.c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-n2c(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc3ccccc32)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1 |
|---|
| InChI | InChI=1S/C56H35N.C36H24N2.C31H20N2S.C24H16N2.C11H8N.CH4BP.Ir/c1-7-24-45-39(18-1)40-19-2-8-25-46(40)55(45)49-28-11-12-29-50(49)56(47-26-9-3-20-41(47)42-21-4-10-27-48(42)56)52-35-37(32-33-51(52)55)36-16-15-17-38(34-36)57-53-30-13-5-22-43(53)44-23-6-14-31-54(44)57;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-2-12-23(13-3-1)33-28-18-6-5-17-27(28)32-31(33)22-11-8-10-21(20-22)24-15-9-16-26-25-14-4-7-19-29(25)34-30(24)26;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1-3;/h1-35H;1-24H;1-20H;1-16H;1-6,8-9H;1,3H2;/q;;;;-1;; |
|---|
| InChIKey | JHCPKKBBXDLWHI-UHFFFAOYSA-N |
|---|
| XLogP | 40.42 |
|---|
| TPSA | 71.28 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 171 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2395.73 |
| LogP ≤ 5 | 40.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Analyze CID 160526789 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 160526789?
The IUPAC name of CID 160526789 (CID 160526789) is not available.
What is the SMILES notation for CID 160526789?
The canonical SMILES for CID 160526789 is [B]CP.[Ir].[c-]1ccccc1-c1ccccn1.c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-n2c(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc3ccccc32)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of CID 160526789?
The InChIKey is JHCPKKBBXDLWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N.C36H24N2.C31H20N2S.C24H16N2.C11H8N.CH4BP.Ir/c1-7-24-45-39(18-1)40-19-2-8-25-46(40)55(45)49-28-11-12-29-50(49)56(47-26-9-3-20-41(47)42-21-4-10-27-48(42)56)52-35-37(32-33-51(52)55)36-16-15-17-38(34-36)57-53-30-13-5-22-43(53)44-23-6-14-31-54(44)57;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-2-12-23(13-3-1)33-28-18-6-5-17-27(28)32-31(33)22-11-8-10-21(20-22)24-15-9-16-26-25-14-4-7-19-29(25)34-30(24)26;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1-3;/h1-35H;1-24H;1-20H;1-16H;1-6,8-9H;1,3H2;/q;;;;-1;;.
What are the key properties of CID 160526789?
CID 160526789 has a molecular weight of 2395.73 g/mol, XLogP of 40.42, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160526789 is sourced from PubChem (CID 160526789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).