[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane

C63H47N3OSi — CID 155602094

IUPAC[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane
SMILESCc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc(-c4cccc5c4Oc4ccccc4C5(C)C)nc4c3ccc3c(-c5ccccc5)cc(-c5ccccn5)nc34)c2)c1
InChIInChI=1S/C63H47N3OSi/c1-42-20-17-28-47(38-42)68(45-24-9-5-10-25-45,46-26-11-6-12-27-46)48-29-18-23-44(39-48)53-40-57(51-30-19-32-55-62(51)67-59-34-14-13-31-54(59)63(55,2)3)65-60-50(53)36-35-49-52(43-21-7-4-8-22-43)41-58(66-61(49)60)56-33-15-16-37-64-56/h4-41H,1-3H3
InChIKeyCQIDGTYGCVZLRC-UHFFFAOYSA-N
MW890.18 g/mol
LogP12.96
Rot. Bonds8

About [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane

[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane (PubChem CID 155602094) has the molecular formula C63H47N3OSi and a molecular weight of 890.18 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]-(3-methylphenyl)-diphenylsilane.

Molecular Properties

Compound Name[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane
PubChem CID155602094
Molecular FormulaC63H47N3OSi
Molecular Weight890.18 g/mol
Exact Mass889.35
IUPAC Name[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane
SMILESCc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc(-c4cccc5c4Oc4ccccc4C5(C)C)nc4c3ccc3c(-c5ccccc5)cc(-c5ccccn5)nc34)c2)c1
InChIInChI=1S/C63H47N3OSi/c1-42-20-17-28-47(38-42)68(45-24-9-5-10-25-45,46-26-11-6-12-27-46)48-29-18-23-44(39-48)53-40-57(51-30-19-32-55-62(51)67-59-34-14-13-31-54(59)63(55,2)3)65-60-50(53)36-35-49-52(43-21-7-4-8-22-43)41-58(66-61(49)60)56-33-15-16-37-64-56/h4-41H,1-3H3
InChIKeyCQIDGTYGCVZLRC-UHFFFAOYSA-N
XLogP12.96
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.18
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-(3-methylphenyl)-diphenylsilane?
The IUPAC name of [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane (CID 155602094) is [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane.
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]-(3-methylphenyl)-diphenylsilane?
The canonical SMILES for [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane is Cc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc(-c4cccc5c4Oc4ccccc4C5(C)C)nc4c3ccc3c(-c5ccccc5)cc(-c5ccccn5)nc34)c2)c1.
What is the InChIKey of [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane?
The InChIKey is CQIDGTYGCVZLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H47N3OSi/c1-42-20-17-28-47(38-42)68(45-24-9-5-10-25-45,46-26-11-6-12-27-46)48-29-18-23-44(39-48)53-40-57(51-30-19-32-55-62(51)67-59-34-14-13-31-54(59)63(55,2)3)65-60-50(53)36-35-49-52(43-21-7-4-8-22-43)41-58(66-61(49)60)56-33-15-16-37-64-56/h4-41H,1-3H3.
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]-(3-methylphenyl)-diphenylsilane?
[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane has a molecular weight of 890.18 g/mol, XLogP of 12.96, 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]-(3-methylphenyl)-diphenylsilane is sourced from PubChem (CID 155602094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).