2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine

C56H36N4S — CID 155328892

IUPAC2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4sc4cccc(-c6cccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6)c45)c3)n2)cc1
InChIInChI=1S/C56H36N4S/c1-5-17-37(18-6-1)48-35-49(38-19-7-2-8-20-38)58-55(57-48)43-27-13-25-41(33-43)45-29-16-32-52-53(45)47-31-15-30-46(54(47)61-52)42-26-14-28-44(34-42)56-59-50(39-21-9-3-10-22-39)36-51(60-56)40-23-11-4-12-24-40/h1-36H
InChIKeyZQJGQBFMCJHZKU-UHFFFAOYSA-N
MW797.00 g/mol
LogP14.97
Rot. Bonds8

About 2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine

2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 155328892) has the molecular formula C56H36N4S and a molecular weight of 797.00 g/mol. Its IUPAC name is 2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
PubChem CID155328892
Molecular FormulaC56H36N4S
Molecular Weight797.00 g/mol
Exact Mass796.27
IUPAC Name2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4sc4cccc(-c6cccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6)c45)c3)n2)cc1
InChIInChI=1S/C56H36N4S/c1-5-17-37(18-6-1)48-35-49(38-19-7-2-8-20-38)58-55(57-48)43-27-13-25-41(33-43)45-29-16-32-52-53(45)47-31-15-30-46(54(47)61-52)42-26-14-28-44(34-42)56-59-50(39-21-9-3-10-22-39)36-51(60-56)40-23-11-4-12-24-40/h1-36H
InChIKeyZQJGQBFMCJHZKU-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-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328889
2-[4-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 160642512
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 155328556
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
2-(4-dibenzothiophen-1-ylphenyl)-4,6-bis(3-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4-(3-dibenzothiophen-1-ylphenyl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 159439837
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328757
2-[6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328999
2-(3-dibenzothiophen-1-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 139304577

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine (CID 155328892) is 2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4sc4cccc(-c6cccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6)c45)c3)n2)cc1.
What is the InChIKey of 2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is ZQJGQBFMCJHZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4S/c1-5-17-37(18-6-1)48-35-49(38-19-7-2-8-20-38)58-55(57-48)43-27-13-25-41(33-43)45-29-16-32-52-53(45)47-31-15-30-46(54(47)61-52)42-26-14-28-44(34-42)56-59-50(39-21-9-3-10-22-39)36-51(60-56)40-23-11-4-12-24-40/h1-36H.
What are the key properties of 2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine?
2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-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-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 155328892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).