About 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole
3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole (PubChem CID 87409902) has the molecular formula C54H34N4
and a molecular weight of 738.89 g/mol. Its IUPAC name is 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole.
Molecular Properties
| Compound Name | 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole |
|---|
| PubChem CID | 87409902 |
|---|
| Molecular Formula | C54H34N4 |
|---|
| Molecular Weight | 738.89 g/mol |
|---|
| Exact Mass | 738.28 |
|---|
| IUPAC Name | 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole |
|---|
| SMILES | c1ccc(-n2c(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccccc5)cc4)cc3)nc3c4ccccc4c4ccccc4c32)cc1 |
|---|
| InChI | InChI=1S/C54H34N4/c1-3-15-39(16-4-1)57-51-47-25-13-9-21-43(47)41-19-7-11-23-45(41)49(51)55-53(57)37-31-27-35(28-32-37)36-29-33-38(34-30-36)54-56-50-46-24-12-8-20-42(46)44-22-10-14-26-48(44)52(50)58(54)40-17-5-2-6-18-40/h1-34H |
|---|
| InChIKey | WDAFBYJDUVJJAV-UHFFFAOYSA-N |
|---|
| XLogP | 13.98 |
|---|
| TPSA | 35.64 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 58 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 738.89 |
| LogP ≤ 5 | 13.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Analyze 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole 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-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole?
The IUPAC name of 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole (CID 87409902) is 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole.
What is the SMILES notation for 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole?
The canonical SMILES for 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole is c1ccc(-n2c(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccccc5)cc4)cc3)nc3c4ccccc4c4ccccc4c32)cc1.
What is the InChIKey of 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole?
The InChIKey is WDAFBYJDUVJJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-3-15-39(16-4-1)57-51-47-25-13-9-21-43(47)41-19-7-11-23-45(41)49(51)55-53(57)37-31-27-35(28-32-37)36-29-33-38(34-30-36)54-56-50-46-24-12-8-20-42(46)44-22-10-14-26-48(44)52(50)58(54)40-17-5-2-6-18-40/h1-34H.
What are the key properties of 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole?
3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole has a molecular weight of 738.89 g/mol, XLogP of 13.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole is sourced from PubChem (CID 87409902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).