About N-[10-(6-dibenzofuran-4-yl-4,6-dihydropyren-1-yl)anthracen-9-yl]-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine
N-[10-(6-dibenzofuran-4-yl-4,6-dihydropyren-1-yl)anthracen-9-yl]-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine (PubChem CID 163667890) has the molecular formula C59H36N2O2
and a molecular weight of 804.95 g/mol. Its IUPAC name is N-[10-(6-dibenzofuran-4-yl-4,6-dihydropyren-1-yl)anthracen-9-yl]-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine.
Molecular Properties
| Compound Name | N-[10-(6-dibenzofuran-4-yl-4,6-dihydropyren-1-yl)anthracen-9-yl]-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine |
|---|
| PubChem CID | 163667890 |
|---|
| Molecular Formula | C59H36N2O2 |
|---|
| Molecular Weight | 804.95 g/mol |
|---|
| Exact Mass | 804.28 |
|---|
| IUPAC Name | N-[10-(6-dibenzofuran-4-yl-4,6-dihydropyren-1-yl)anthracen-9-yl]-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine |
|---|
| SMILES | C1=CC(c2cccc3c2oc2ccccc23)C2=CCc3ccc(-c4c5ccccc5c(N(c5ccccc5)c5cccc6c5oc5ccncc56)c5ccccc45)c4ccc1c2c34 |
|---|
| InChI | InChI=1S/C59H36N2O2/c1-2-12-37(13-3-1)61(51-22-11-21-49-50-34-60-33-32-53(50)63-59(49)51)57-45-17-6-4-15-40(45)56(41-16-5-7-18-46(41)57)44-31-27-36-25-29-42-38(28-24-35-26-30-43(44)55(36)54(35)42)47-19-10-20-48-39-14-8-9-23-52(39)62-58(47)48/h1-24,26-34,38H,25H2 |
|---|
| InChIKey | JAALFAODFAVJSG-UHFFFAOYSA-N |
|---|
| XLogP | 16.23 |
|---|
| TPSA | 42.41 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 63 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 804.95 |
| LogP ≤ 5 | 16.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
|---|
Analyze N-[10-(6-dibenzofuran-4-yl-4,6-dihydropyren-1-yl)anthracen-9-yl]-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine 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 N-[10-(6-dibenzofuran-4-yl-4,6-dihydropyren-1-yl)anthracen-9-yl]-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine?
The IUPAC name of N-[10-(6-dibenzofuran-4-yl-4,6-dihydropyren-1-yl)anthracen-9-yl]-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine (CID 163667890) is N-[10-(6-dibenzofuran-4-yl-4,6-dihydropyren-1-yl)anthracen-9-yl]-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine.
What is the SMILES notation for N-[10-(6-dibenzofuran-4-yl-4,6-dihydropyren-1-yl)anthracen-9-yl]-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine?
The canonical SMILES for N-[10-(6-dibenzofuran-4-yl-4,6-dihydropyren-1-yl)anthracen-9-yl]-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine is C1=CC(c2cccc3c2oc2ccccc23)C2=CCc3ccc(-c4c5ccccc5c(N(c5ccccc5)c5cccc6c5oc5ccncc56)c5ccccc45)c4ccc1c2c34.
What is the InChIKey of N-[10-(6-dibenzofuran-4-yl-4,6-dihydropyren-1-yl)anthracen-9-yl]-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine?
The InChIKey is JAALFAODFAVJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N2O2/c1-2-12-37(13-3-1)61(51-22-11-21-49-50-34-60-33-32-53(50)63-59(49)51)57-45-17-6-4-15-40(45)56(41-16-5-7-18-46(41)57)44-31-27-36-25-29-42-38(28-24-35-26-30-43(44)55(36)54(35)42)47-19-10-20-48-39-14-8-9-23-52(39)62-58(47)48/h1-24,26-34,38H,25H2.
What are the key properties of N-[10-(6-dibenzofuran-4-yl-4,6-dihydropyren-1-yl)anthracen-9-yl]-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine?
N-[10-(6-dibenzofuran-4-yl-4,6-dihydropyren-1-yl)anthracen-9-yl]-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine has a molecular weight of 804.95 g/mol, XLogP of 16.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[10-(6-dibenzofuran-4-yl-4,6-dihydropyren-1-yl)anthracen-9-yl]-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine is sourced from PubChem (CID 163667890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).