4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine

C57H37N3S — CID 167363854

IUPAC4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)nc(-c5ccccc5)c4-c4ccccc4)cc3)cc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C57H37N3S/c1-6-19-39(20-7-1)52-51(53(40-21-8-2-9-22-40)55(43-25-12-4-13-26-43)60-54(52)42-23-10-3-11-24-42)41-35-33-38(34-36-41)48-37-49(59-57(58-48)44-27-14-5-15-28-44)47-31-18-30-46-45-29-16-17-32-50(45)61-56(46)47/h1-37H
InChIKeyDAUARSPZMVJFKQ-UHFFFAOYSA-N
MW796.01 g/mol
LogP15.58
Rot. Bonds8

About 4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine

4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine (PubChem CID 167363854) has the molecular formula C57H37N3S and a molecular weight of 796.01 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
PubChem CID167363854
Molecular FormulaC57H37N3S
Molecular Weight796.01 g/mol
Exact Mass795.27
IUPAC Name4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)nc(-c5ccccc5)c4-c4ccccc4)cc3)cc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C57H37N3S/c1-6-19-39(20-7-1)52-51(53(40-21-8-2-9-22-40)55(43-25-12-4-13-26-43)60-54(52)42-23-10-3-11-24-42)41-35-33-38(34-36-41)48-37-49(59-57(58-48)44-27-14-5-15-28-44)47-31-18-30-46-45-29-16-17-32-50(45)61-56(46)47/h1-37H
InChIKeyDAUARSPZMVJFKQ-UHFFFAOYSA-N
XLogP15.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.01
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
1-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927986
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine
CID 142491094
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 155328556
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline
CID 163817234
2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174268135
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine
CID 165160254
4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine
CID 167349739

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine?
The IUPAC name of 4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine (CID 167363854) is 4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine?
The canonical SMILES for 4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine is c1ccc(-c2nc(-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)nc(-c5ccccc5)c4-c4ccccc4)cc3)cc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine?
The InChIKey is DAUARSPZMVJFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N3S/c1-6-19-39(20-7-1)52-51(53(40-21-8-2-9-22-40)55(43-25-12-4-13-26-43)60-54(52)42-23-10-3-11-24-42)41-35-33-38(34-36-41)48-37-49(59-57(58-48)44-27-14-5-15-28-44)47-31-18-30-46-45-29-16-17-32-50(45)61-56(46)47/h1-37H.
What are the key properties of 4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine?
4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine has a molecular weight of 796.01 g/mol, XLogP of 15.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine is sourced from PubChem (CID 167363854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).