About (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyridin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]quinolin-1-ylidene]acetonitrile
(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyridin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]quinolin-1-ylidene]acetonitrile (PubChem CID 140813470) has the molecular formula C35H19N5OSe
and a molecular weight of 604.53 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyridin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]quinolin-1-ylidene]acetonitrile.
Molecular Properties
| Compound Name | (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyridin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]quinolin-1-ylidene]acetonitrile |
|---|
| PubChem CID | 140813470 |
|---|
| Molecular Formula | C35H19N5OSe |
|---|
| Molecular Weight | 604.53 g/mol |
|---|
| Exact Mass | 605.08 |
|---|
| IUPAC Name | (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyridin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]quinolin-1-ylidene]acetonitrile |
|---|
| SMILES | [C-]#[N+]/C(C#N)=C1C(=C/c2ccc(N(c3ccc4ccccc4c3)c3ccccn3)[se]2)\C(=O)c2nc3ccccc3cc2\1 |
|---|
| InChI | InChI=1S/C35H19N5OSe/c1-37-30(21-36)33-27-19-24-10-4-5-11-29(24)39-34(27)35(41)28(33)20-26-15-16-32(42-26)40(31-12-6-7-17-38-31)25-14-13-22-8-2-3-9-23(22)18-25/h2-20H/b28-20+,33-30- |
|---|
| InChIKey | KGPSWVBIUUSAAL-CCJJHZOISA-N |
|---|
| XLogP | 7.74 |
|---|
| TPSA | 74.24 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 604.53 |
| LogP ≤ 5 | 7.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyridin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]quinolin-1-ylidene]acetonitrile 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 (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyridin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]quinolin-1-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyridin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]quinolin-1-ylidene]acetonitrile (CID 140813470) is (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyridin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]quinolin-1-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyridin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]quinolin-1-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyridin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]quinolin-1-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1C(=C/c2ccc(N(c3ccc4ccccc4c3)c3ccccn3)[se]2)\C(=O)c2nc3ccccc3cc2\1.
What is the InChIKey of (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyridin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]quinolin-1-ylidene]acetonitrile?
The InChIKey is KGPSWVBIUUSAAL-CCJJHZOISA-N. The full InChI is InChI=1S/C35H19N5OSe/c1-37-30(21-36)33-27-19-24-10-4-5-11-29(24)39-34(27)35(41)28(33)20-26-15-16-32(42-26)40(31-12-6-7-17-38-31)25-14-13-22-8-2-3-9-23(22)18-25/h2-20H/b28-20+,33-30-.
What are the key properties of (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyridin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]quinolin-1-ylidene]acetonitrile?
(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyridin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]quinolin-1-ylidene]acetonitrile has a molecular weight of 604.53 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyridin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]quinolin-1-ylidene]acetonitrile is sourced from PubChem (CID 140813470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).