2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine

C56H36N4S — CID 149123811

IUPAC2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)c5sc6ccccc6c5c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H36N4S/c1-5-15-39(16-6-1)49-35-50(40-17-7-2-8-18-40)59-56(58-49)44-31-27-38(28-32-44)47-33-45(34-48-46-23-13-14-24-53(46)61-54(47)48)37-25-29-42(30-26-37)52-36-51(41-19-9-3-10-20-41)57-55(60-52)43-21-11-4-12-22-43/h1-36H
InChIKeyRAMLICFOJGVBDR-UHFFFAOYSA-N
MW797.00 g/mol
LogP14.97
Rot. Bonds8

About 2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine

2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 149123811) has the molecular formula C56H36N4S and a molecular weight of 797.00 g/mol. Its IUPAC name is 2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine
PubChem CID149123811
Molecular FormulaC56H36N4S
Molecular Weight797.00 g/mol
Exact Mass796.27
IUPAC Name2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)c5sc6ccccc6c5c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H36N4S/c1-5-15-39(16-6-1)49-35-50(40-17-7-2-8-18-40)59-56(58-49)44-31-27-38(28-32-44)47-33-45(34-48-46-23-13-14-24-53(46)61-54(47)48)37-25-29-42(30-26-37)52-36-51(41-19-9-3-10-20-41)57-55(60-52)43-21-11-4-12-22-43/h1-36H
InChIKeyRAMLICFOJGVBDR-UHFFFAOYSA-N
XLogP14.97
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
CID 171583486
4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine
CID 153289591
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-[3-dibenzothiophen-4-yl-5-[2-[3-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine
CID 137465827
2-[4-[4-(6,8-diphenyldibenzothiophen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164838501
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline
CID 154949646
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
2-phenyl-4-[6-(4-phenyldibenzothiophen-2-yl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170200101
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine (CID 149123811) is 2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)c5sc6ccccc6c5c4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is RAMLICFOJGVBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4S/c1-5-15-39(16-6-1)49-35-50(40-17-7-2-8-18-40)59-56(58-49)44-31-27-38(28-32-44)47-33-45(34-48-46-23-13-14-24-53(46)61-54(47)48)37-25-29-42(30-26-37)52-36-51(41-19-9-3-10-20-41)57-55(60-52)43-21-11-4-12-22-43/h1-36H.
What are the key properties of 2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine?
2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 797.00 g/mol, XLogP of 14.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 149123811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).