About [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-triphenylsilane
[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-triphenylsilane (PubChem CID 155602116) has the molecular formula C62H45N3OSi
and a molecular weight of 876.15 g/mol. Its IUPAC name is [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-triphenylsilane.
Molecular Properties
| Compound Name | [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-triphenylsilane |
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| PubChem CID | 155602116 |
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| Molecular Formula | C62H45N3OSi |
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| Molecular Weight | 876.15 g/mol |
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| Exact Mass | 875.33 |
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| IUPAC Name | [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-triphenylsilane |
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| SMILES | CC1(C)c2ccccc2Oc2c(-c3cc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)c4ccc5c(-c6ccccc6)cc(-c6ccccn6)nc5c4n3)cccc21 |
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| InChI | InChI=1S/C62H45N3OSi/c1-62(2)53-32-15-16-35-58(53)66-61-50(31-20-33-54(61)62)56-40-52(49-37-36-48-51(42-21-7-3-8-22-42)41-57(55-34-17-18-38-63-55)65-60(48)59(49)64-56)43-23-19-30-47(39-43)67(44-24-9-4-10-25-44,45-26-11-5-12-27-45)46-28-13-6-14-29-46/h3-41H,1-2H3 |
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| InChIKey | WWXJIJRKZJFOSF-UHFFFAOYSA-N |
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| XLogP | 12.65 |
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| TPSA | 47.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 67 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 876.15 |
| LogP ≤ 5 | 12.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-triphenylsilane?
The IUPAC name of [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-triphenylsilane (CID 155602116) is [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-triphenylsilane.
What is the SMILES notation for [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-triphenylsilane?
The canonical SMILES for [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-triphenylsilane is CC1(C)c2ccccc2Oc2c(-c3cc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)c4ccc5c(-c6ccccc6)cc(-c6ccccn6)nc5c4n3)cccc21.
What is the InChIKey of [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-triphenylsilane?
The InChIKey is WWXJIJRKZJFOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45N3OSi/c1-62(2)53-32-15-16-35-58(53)66-61-50(31-20-33-54(61)62)56-40-52(49-37-36-48-51(42-21-7-3-8-22-42)41-57(55-34-17-18-38-63-55)65-60(48)59(49)64-56)43-23-19-30-47(39-43)67(44-24-9-4-10-25-44,45-26-11-5-12-27-45)46-28-13-6-14-29-46/h3-41H,1-2H3.
What are the key properties of [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-triphenylsilane?
[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-triphenylsilane has a molecular weight of 876.15 g/mol, XLogP of 12.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 155602116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).