About [3-[2-(9,9-dimethylxanthen-4-yl)-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane
[3-[2-(9,9-dimethylxanthen-4-yl)-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane (PubChem CID 155602112) has the molecular formula C52H40N2OSi
and a molecular weight of 736.99 g/mol. Its IUPAC name is [3-[2-(9,9-dimethylxanthen-4-yl)-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane.
Molecular Properties
| Compound Name | [3-[2-(9,9-dimethylxanthen-4-yl)-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane |
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| PubChem CID | 155602112 |
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| Molecular Formula | C52H40N2OSi |
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| Molecular Weight | 736.99 g/mol |
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| Exact Mass | 736.29 |
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| IUPAC Name | [3-[2-(9,9-dimethylxanthen-4-yl)-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane |
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| SMILES | Cc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc(-c4cccc5c4Oc4ccccc4C5(C)C)nc4c3ccc3cccnc34)c2)c1 |
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| InChI | InChI=1S/C52H40N2OSi/c1-35-16-12-23-40(32-35)56(38-19-6-4-7-20-38,39-21-8-5-9-22-39)41-24-13-17-37(33-41)44-34-47(54-50-42(44)30-29-36-18-15-31-53-49(36)50)43-25-14-27-46-51(43)55-48-28-11-10-26-45(48)52(46,2)3/h4-34H,1-3H3 |
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| InChIKey | FNUQUXIWSKXEFG-UHFFFAOYSA-N |
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| XLogP | 10.23 |
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| TPSA | 35.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 736.99 |
| LogP ≤ 5 | 10.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-(9,9-dimethylxanthen-4-yl)-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane?
The IUPAC name of [3-[2-(9,9-dimethylxanthen-4-yl)-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane (CID 155602112) is [3-[2-(9,9-dimethylxanthen-4-yl)-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane.
What is the SMILES notation for [3-[2-(9,9-dimethylxanthen-4-yl)-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane?
The canonical SMILES for [3-[2-(9,9-dimethylxanthen-4-yl)-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane is Cc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc(-c4cccc5c4Oc4ccccc4C5(C)C)nc4c3ccc3cccnc34)c2)c1.
What is the InChIKey of [3-[2-(9,9-dimethylxanthen-4-yl)-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane?
The InChIKey is FNUQUXIWSKXEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N2OSi/c1-35-16-12-23-40(32-35)56(38-19-6-4-7-20-38,39-21-8-5-9-22-39)41-24-13-17-37(33-41)44-34-47(54-50-42(44)30-29-36-18-15-31-53-49(36)50)43-25-14-27-46-51(43)55-48-28-11-10-26-45(48)52(46,2)3/h4-34H,1-3H3.
What are the key properties of [3-[2-(9,9-dimethylxanthen-4-yl)-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane?
[3-[2-(9,9-dimethylxanthen-4-yl)-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane has a molecular weight of 736.99 g/mol, XLogP of 10.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(9,9-dimethylxanthen-4-yl)-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane is sourced from PubChem (CID 155602112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).