[4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane

C56H47N3Si — CID 171574383

IUPAC[4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-c3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-n4c5ccccc5c5ccccc54)n3)cc2)cc1
InChIInChI=1S/C56H47N3Si/c1-4-14-45(15-5-1)60(46-16-6-2-7-17-46,47-18-8-3-9-19-47)48-30-26-43(27-31-48)52-35-51(42-24-28-44(29-25-42)56-36-39-32-40(37-56)34-41(33-39)38-56)57-55(58-52)59-53-22-12-10-20-49(53)50-21-11-13-23-54(50)59/h1-31,35,39-41H,32-34,36-38H2
InChIKeyVMSNJXGWFCOAQH-UHFFFAOYSA-N
MW790.10 g/mol
LogP10.75
Rot. Bonds8

About [4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane

[4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane (PubChem CID 171574383) has the molecular formula C56H47N3Si and a molecular weight of 790.10 g/mol. Its IUPAC name is [4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane.

Molecular Properties

Compound Name[4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane
PubChem CID171574383
Molecular FormulaC56H47N3Si
Molecular Weight790.10 g/mol
Exact Mass789.35
IUPAC Name[4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-c3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-n4c5ccccc5c5ccccc54)n3)cc2)cc1
InChIInChI=1S/C56H47N3Si/c1-4-14-45(15-5-1)60(46-16-6-2-7-17-46,47-18-8-3-9-19-47)48-30-26-43(27-31-48)52-35-51(42-24-28-44(29-25-42)56-36-39-32-40(37-56)34-41(33-39)38-56)57-55(58-52)59-53-22-12-10-20-49(53)50-21-11-13-23-54(50)59/h1-31,35,39-41H,32-34,36-38H2
InChIKeyVMSNJXGWFCOAQH-UHFFFAOYSA-N
XLogP10.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.10
LogP ≤ 510.75
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-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane
CID 171574330
9-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 171574370
3-[4-(1-adamantyl)phenyl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171574335
9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile
CID 171574338
9-[4-[4-(1-adamantyl)-2,6-diphenylphenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole
CID 171574350
[4-[4-carbazol-9-yl-6-(4-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
CID 162492117
[4-[2-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane
CID 169282017
2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 169054901
11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole
CID 177283076
3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole
CID 155374933
9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole
CID 171574354
[4-[6-(2-carbazol-9-ylcarbazol-9-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane
CID 169282069

Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane?
The IUPAC name of [4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane (CID 171574383) is [4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane.
What is the SMILES notation for [4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane?
The canonical SMILES for [4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-c3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-n4c5ccccc5c5ccccc54)n3)cc2)cc1.
What is the InChIKey of [4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane?
The InChIKey is VMSNJXGWFCOAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47N3Si/c1-4-14-45(15-5-1)60(46-16-6-2-7-17-46,47-18-8-3-9-19-47)48-30-26-43(27-31-48)52-35-51(42-24-28-44(29-25-42)56-36-39-32-40(37-56)34-41(33-39)38-56)57-55(58-52)59-53-22-12-10-20-49(53)50-21-11-13-23-54(50)59/h1-31,35,39-41H,32-34,36-38H2.
What are the key properties of [4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane?
[4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane has a molecular weight of 790.10 g/mol, XLogP of 10.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 171574383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).