About N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine
N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine (PubChem CID 167235763) has the molecular formula C62H41NS
and a molecular weight of 832.10 g/mol. Its IUPAC name is N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine.
Molecular Properties
| Compound Name | N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine |
|---|
| PubChem CID | 167235763 |
|---|
| Molecular Formula | C62H41NS |
|---|
| Molecular Weight | 832.10 g/mol |
|---|
| Exact Mass | 831.30 |
|---|
| IUPAC Name | N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine |
|---|
| SMILES | C1=CC=C(C=C1)C2=C(C=C(C=C2)C3=CC=C(C=C3)N(C4=CC=CC5=C4SC6=CC=CC=C56)C7=C(C=CC(=C7)C8=CC9=CC=CC=C9C1=CC=CC=C18)C1=CC=CC=C1)C1=CC=CC=C1 |
|---|
| InChI | InChI=1S/C62H41NS/c1-4-17-43(18-5-1)51-37-33-46(39-57(51)45-21-8-3-9-22-45)42-31-35-49(36-32-42)63(59-29-16-28-56-55-27-14-15-30-61(55)64-62(56)59)60-41-48(34-38-52(60)44-19-6-2-7-20-44)58-40-47-23-10-11-24-50(47)53-25-12-13-26-54(53)58/h1-41H |
|---|
| InChIKey | SCWXNYHMWASPPL-UHFFFAOYSA-N |
|---|
| XLogP | 18.10 |
|---|
| TPSA | 31.50 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 64 |
|---|
| Complexity | 1450 |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 832.10 |
| LogP ≤ 5 | 18.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Analyze N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-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-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine (CID 167235763) is N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine is C1=CC=C(C=C1)C2=C(C=C(C=C2)C3=CC=C(C=C3)N(C4=CC=CC5=C4SC6=CC=CC=C56)C7=C(C=CC(=C7)C8=CC9=CC=CC=C9C1=CC=CC=C18)C1=CC=CC=C1)C1=CC=CC=C1.
What is the InChIKey of N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine?
The InChIKey is SCWXNYHMWASPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41NS/c1-4-17-43(18-5-1)51-37-33-46(39-57(51)45-21-8-3-9-22-45)42-31-35-49(36-32-42)63(59-29-16-28-56-55-27-14-15-30-61(55)64-62(56)59)60-41-48(34-38-52(60)44-19-6-2-7-20-44)58-40-47-23-10-11-24-50(47)53-25-12-13-26-54(53)58/h1-41H.
What are the key properties of N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine?
N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine has a molecular weight of 832.10 g/mol, XLogP of 18.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 167235763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).