About 2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline
2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline (PubChem CID 59736480) has the molecular formula C45H32N4
and a molecular weight of 628.78 g/mol. Its IUPAC name is 2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline.
Molecular Properties
| Compound Name | 2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline |
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| PubChem CID | 59736480 |
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| Molecular Formula | C45H32N4 |
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| Molecular Weight | 628.78 g/mol |
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| Exact Mass | 628.26 |
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| IUPAC Name | 2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline |
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| SMILES | Cc1cc(-c2ccccc2)c2ccc3ccc(-c4ccc(-c5ccc6ccc7c(-c8ccccc8)cc(C)nc7c6n5)c(C)c4)nc3c2n1 |
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| InChI | InChI=1S/C45H32N4/c1-27-24-34(40-22-17-32-14-20-36-38(30-10-6-4-7-11-30)25-28(2)46-44(36)42(32)48-40)16-19-35(27)41-23-18-33-15-21-37-39(31-12-8-5-9-13-31)26-29(3)47-45(37)43(33)49-41/h4-26H,1-3H3 |
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| InChIKey | DIAUXGDHCRGOLT-UHFFFAOYSA-N |
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| XLogP | 11.47 |
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| TPSA | 51.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 628.78 |
| LogP ≤ 5 | 11.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline?
The IUPAC name of 2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline (CID 59736480) is 2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline is Cc1cc(-c2ccccc2)c2ccc3ccc(-c4ccc(-c5ccc6ccc7c(-c8ccccc8)cc(C)nc7c6n5)c(C)c4)nc3c2n1.
What is the InChIKey of 2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline?
The InChIKey is DIAUXGDHCRGOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4/c1-27-24-34(40-22-17-32-14-20-36-38(30-10-6-4-7-11-30)25-28(2)46-44(36)42(32)48-40)16-19-35(27)41-23-18-33-15-21-37-39(31-12-8-5-9-13-31)26-29(3)47-45(37)43(33)49-41/h4-26H,1-3H3.
What are the key properties of 2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline?
2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline has a molecular weight of 628.78 g/mol, XLogP of 11.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline is sourced from PubChem (CID 59736480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).