4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile

C53H39N3Si2 — CID 164931519

IUPAC4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)n1
InChIInChI=1S/C53H39N3Si2/c54-40-53-55-51(41-21-19-35-49(37-41)57(43-23-7-1-8-24-43,44-25-9-2-10-26-44)45-27-11-3-12-28-45)39-52(56-53)42-22-20-36-50(38-42)58(46-29-13-4-14-30-46,47-31-15-5-16-32-47)48-33-17-6-18-34-48/h1-39H
InChIKeyDIMHDAYGBPKDHK-UHFFFAOYSA-N
MW774.09 g/mol
LogP6.44
Rot. Bonds10

About 4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile

4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile (PubChem CID 164931519) has the molecular formula C53H39N3Si2 and a molecular weight of 774.09 g/mol. Its IUPAC name is 4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile
PubChem CID164931519
Molecular FormulaC53H39N3Si2
Molecular Weight774.09 g/mol
Exact Mass773.27
IUPAC Name4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)n1
InChIInChI=1S/C53H39N3Si2/c54-40-53-55-51(41-21-19-35-49(37-41)57(43-23-7-1-8-24-43,44-25-9-2-10-26-44)45-27-11-3-12-28-45)39-52(56-53)42-22-20-36-50(38-42)58(46-29-13-4-14-30-46,47-31-15-5-16-32-47)48-33-17-6-18-34-48/h1-39H
InChIKeyDIMHDAYGBPKDHK-UHFFFAOYSA-N
XLogP6.44
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.09
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-triphenylsilane
CID 162701574
6-phenyl-2-(3-triphenylsilylphenyl)pyrimidine-4-carbonitrile
CID 164931591
triphenyl-[3-[2-phenyl-6-(3-tritylphenyl)pyrimidin-4-yl]phenyl]silane
CID 176640932
[3-[4-(2,6-dimethylphenyl)-6-(3-triphenylsilylphenyl)-2-pyridinyl]phenyl]-triphenylsilane
CID 155622012
triphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane
CID 155622091
[3-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane
CID 177078988
[3-[4-[4-[4-[4,6-bis(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
CID 158387824
triphenyl-[3-[4-phenyl-6-[2-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane
CID 161126582
[3-(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenylsilane;2-[4-carbazol-9-yl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]benzonitrile;[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane
CID 158316702
4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile
CID 116894958
[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane
CID 161136668
9-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-7-triphenylsilylcarbazole-2-carbonitrile
CID 153495104

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile (CID 164931519) is 4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile is N#Cc1nc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)n1.
What is the InChIKey of 4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile?
The InChIKey is DIMHDAYGBPKDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N3Si2/c54-40-53-55-51(41-21-19-35-49(37-41)57(43-23-7-1-8-24-43,44-25-9-2-10-26-44)45-27-11-3-12-28-45)39-52(56-53)42-22-20-36-50(38-42)58(46-29-13-4-14-30-46,47-31-15-5-16-32-47)48-33-17-6-18-34-48/h1-39H.
What are the key properties of 4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile?
4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile has a molecular weight of 774.09 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 164931519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).