About iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide
iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide (PubChem CID 140678546) has the molecular formula C30H30IrN3S
and a molecular weight of 656.88 g/mol. Its IUPAC name is iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide.
Molecular Properties
| Compound Name | iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide |
|---|
| PubChem CID | 140678546 |
|---|
| Molecular Formula | C30H30IrN3S |
|---|
| Molecular Weight | 656.88 g/mol |
|---|
| Exact Mass | 657.18 |
|---|
| IUPAC Name | iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide |
|---|
| SMILES | CC(C)[N-]C([N-]C(C)C)c1ccccc1.[Ir+3].[c-]1ccc2ccccc2c1-c1nccc2sccc12 |
|---|
| InChI | InChI=1S/C17H10NS.C13H20N2.Ir/c1-2-6-13-12(4-1)5-3-7-14(13)17-15-9-11-19-16(15)8-10-18-17;1-10(2)14-13(15-11(3)4)12-8-6-5-7-9-12;/h1-6,8-11H;5-11,13H,1-4H3;/q-1;-2;+3 |
|---|
| InChIKey | HQDOVXWMTIBLCA-UHFFFAOYSA-N |
|---|
| XLogP | 9.16 |
|---|
| TPSA | 41.09 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 656.88 |
| LogP ≤ 5 | 9.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide 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 iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide?
The IUPAC name of iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide (CID 140678546) is iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide.
What is the SMILES notation for iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide?
The canonical SMILES for iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide is CC(C)[N-]C([N-]C(C)C)c1ccccc1.[Ir+3].[c-]1ccc2ccccc2c1-c1nccc2sccc12.
What is the InChIKey of iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide?
The InChIKey is HQDOVXWMTIBLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NS.C13H20N2.Ir/c1-2-6-13-12(4-1)5-3-7-14(13)17-15-9-11-19-16(15)8-10-18-17;1-10(2)14-13(15-11(3)4)12-8-6-5-7-9-12;/h1-6,8-11H;5-11,13H,1-4H3;/q-1;-2;+3.
What are the key properties of iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide?
iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide has a molecular weight of 656.88 g/mol, XLogP of 9.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide is sourced from PubChem (CID 140678546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).