About 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline
2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline (PubChem CID 59736420) has the molecular formula C45H32N4O2
and a molecular weight of 660.78 g/mol. Its IUPAC name is 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline.
Molecular Properties
| Compound Name | 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline |
|---|
| PubChem CID | 59736420 |
|---|
| Molecular Formula | C45H32N4O2 |
|---|
| Molecular Weight | 660.78 g/mol |
|---|
| Exact Mass | 660.25 |
|---|
| IUPAC Name | 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline |
|---|
| SMILES | COc1cc(-c2ccccc2)c2ccc3ccc(-c4ccc(-c5ccc6ccc7c(-c8ccccc8)cc(OC)nc7c6n5)c(C)c4)nc3c2n1 |
|---|
| InChI | InChI=1S/C45H32N4O2/c1-27-24-32(38-22-17-30-14-20-34-36(28-10-6-4-7-11-28)25-40(50-2)48-44(34)42(30)46-38)16-19-33(27)39-23-18-31-15-21-35-37(29-12-8-5-9-13-29)26-41(51-3)49-45(35)43(31)47-39/h4-26H,1-3H3 |
|---|
| InChIKey | CMWUEHJEZKLCGL-UHFFFAOYSA-N |
|---|
| XLogP | 10.87 |
|---|
| TPSA | 70.02 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 51 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 660.78 |
| LogP ≤ 5 | 10.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Analyze 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline 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 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline?
The IUPAC name of 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline (CID 59736420) is 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline is COc1cc(-c2ccccc2)c2ccc3ccc(-c4ccc(-c5ccc6ccc7c(-c8ccccc8)cc(OC)nc7c6n5)c(C)c4)nc3c2n1.
What is the InChIKey of 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline?
The InChIKey is CMWUEHJEZKLCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4O2/c1-27-24-32(38-22-17-30-14-20-34-36(28-10-6-4-7-11-28)25-40(50-2)48-44(34)42(30)46-38)16-19-33(27)39-23-18-31-15-21-35-37(29-12-8-5-9-13-29)26-41(51-3)49-45(35)43(31)47-39/h4-26H,1-3H3.
What are the key properties of 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline?
2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline has a molecular weight of 660.78 g/mol, XLogP of 10.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline is sourced from PubChem (CID 59736420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).