About 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]phenoxazine
10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]phenoxazine (PubChem CID 59220272) has the molecular formula C58H39N3OS
and a molecular weight of 826.04 g/mol. Its IUPAC name is 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]phenoxazine.
Molecular Properties
| Compound Name | 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]phenoxazine |
|---|
| PubChem CID | 59220272 |
|---|
| Molecular Formula | C58H39N3OS |
|---|
| Molecular Weight | 826.04 g/mol |
|---|
| Exact Mass | 825.28 |
|---|
| IUPAC Name | 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]phenoxazine |
|---|
| SMILES | CC1(C)c2ccccc2-c2ccc(-c3c4cc(N5c6ccccc6Oc6ccccc65)ccc4c(-c4ccccn4)c4cc(N5c6ccccc6Sc6ccccc65)ccc34)cc21 |
|---|
| InChI | InChI=1S/C58H39N3OS/c1-58(2)45-16-4-3-15-39(45)40-29-26-36(33-46(40)58)56-41-30-27-38(61-50-20-7-11-24-54(50)63-55-25-12-8-21-51(55)61)35-44(41)57(47-17-13-14-32-59-47)42-31-28-37(34-43(42)56)60-48-18-5-9-22-52(48)62-53-23-10-6-19-49(53)60/h3-35H,1-2H3 |
|---|
| InChIKey | DFPJVCIFFZGKMH-UHFFFAOYSA-N |
|---|
| XLogP | 16.54 |
|---|
| TPSA | 28.60 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 63 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 826.04 |
| LogP ≤ 5 | 16.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
|---|
Analyze 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]phenoxazine 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 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]phenoxazine?
The IUPAC name of 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]phenoxazine (CID 59220272) is 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]phenoxazine.
What is the SMILES notation for 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]phenoxazine?
The canonical SMILES for 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]phenoxazine is CC1(C)c2ccccc2-c2ccc(-c3c4cc(N5c6ccccc6Oc6ccccc65)ccc4c(-c4ccccn4)c4cc(N5c6ccccc6Sc6ccccc65)ccc34)cc21.
What is the InChIKey of 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]phenoxazine?
The InChIKey is DFPJVCIFFZGKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N3OS/c1-58(2)45-16-4-3-15-39(45)40-29-26-36(33-46(40)58)56-41-30-27-38(61-50-20-7-11-24-54(50)63-55-25-12-8-21-51(55)61)35-44(41)57(47-17-13-14-32-59-47)42-31-28-37(34-43(42)56)60-48-18-5-9-22-52(48)62-53-23-10-6-19-49(53)60/h3-35H,1-2H3.
What are the key properties of 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]phenoxazine?
10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]phenoxazine has a molecular weight of 826.04 g/mol, XLogP of 16.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]phenoxazine is sourced from PubChem (CID 59220272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).