About 3-[7'-(3-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine
3-[7'-(3-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129063462) has the molecular formula C59H34N2O
and a molecular weight of 786.93 g/mol. Its IUPAC name is 3-[7'-(3-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine.
Molecular Properties
| Compound Name | 3-[7'-(3-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine |
|---|
| PubChem CID | 129063462 |
|---|
| Molecular Formula | C59H34N2O |
|---|
| Molecular Weight | 786.93 g/mol |
|---|
| Exact Mass | 786.27 |
|---|
| IUPAC Name | 3-[7'-(3-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine |
|---|
| SMILES | c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4cnc5c6ccccc6c6ccccc6c5n4)ccc2-3)cc(-c2cccc3c2oc2ccccc23)c1 |
|---|
| InChI | InChI=1S/C59H34N2O/c1-3-20-47-40(15-1)41-16-2-4-21-48(41)57-56(47)60-34-54(61-57)38-28-30-45-44-29-27-36(32-52(44)59(53(45)33-38)50-24-8-5-17-42(50)43-18-6-9-25-51(43)59)35-13-11-14-37(31-35)39-22-12-23-49-46-19-7-10-26-55(46)62-58(39)49/h1-34H |
|---|
| InChIKey | MCVWVVWGDAZVRB-UHFFFAOYSA-N |
|---|
| XLogP | 15.18 |
|---|
| TPSA | 38.92 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 62 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 786.93 |
| LogP ≤ 5 | 15.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Analyze 3-[7'-(3-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine 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 3-[7'-(3-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[7'-(3-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine (CID 129063462) is 3-[7'-(3-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[7'-(3-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[7'-(3-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4cnc5c6ccccc6c6ccccc6c5n4)ccc2-3)cc(-c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 3-[7'-(3-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine?
The InChIKey is MCVWVVWGDAZVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N2O/c1-3-20-47-40(15-1)41-16-2-4-21-48(41)57-56(47)60-34-54(61-57)38-28-30-45-44-29-27-36(32-52(44)59(53(45)33-38)50-24-8-5-17-42(50)43-18-6-9-25-51(43)59)35-13-11-14-37(31-35)39-22-12-23-49-46-19-7-10-26-55(46)62-58(39)49/h1-34H.
What are the key properties of 3-[7'-(3-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine?
3-[7'-(3-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 786.93 g/mol, XLogP of 15.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7'-(3-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).