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

C56H36N4S — CID 153289591

IUPAC4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c5sc6ccccc6c5c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H36N4S/c1-5-16-38(17-6-1)49-35-51(59-55(57-49)41-20-9-3-10-21-41)40-30-28-37(29-31-40)45-33-47(54-48(34-45)46-26-13-14-27-53(46)61-54)43-24-15-25-44(32-43)52-36-50(39-18-7-2-8-19-39)58-56(60-52)42-22-11-4-12-23-42/h1-36H
InChIKeyVJHRBRUJSHLSRF-UHFFFAOYSA-N
MW797.00 g/mol
LogP14.97
Rot. Bonds8

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

4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 153289591) has the molecular formula C56H36N4S and a molecular weight of 797.00 g/mol. Its IUPAC name is 4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine
PubChem CID153289591
Molecular FormulaC56H36N4S
Molecular Weight797.00 g/mol
Exact Mass796.27
IUPAC Name4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c5sc6ccccc6c5c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H36N4S/c1-5-16-38(17-6-1)49-35-51(59-55(57-49)41-20-9-3-10-21-41)40-30-28-37(29-31-40)45-33-47(54-48(34-45)46-26-13-14-27-53(46)61-54)43-24-15-25-44(32-43)52-36-50(39-18-7-2-8-19-39)58-56(60-52)42-22-11-4-12-23-42/h1-36H
InChIKeyVJHRBRUJSHLSRF-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
2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine
CID 149123811
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
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine
CID 146557844
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine (CID 153289591) is 4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccc(-c4cc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c5sc6ccccc6c5c4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine?
The InChIKey is VJHRBRUJSHLSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4S/c1-5-16-38(17-6-1)49-35-51(59-55(57-49)41-20-9-3-10-21-41)40-30-28-37(29-31-40)45-33-47(54-48(34-45)46-26-13-14-27-53(46)61-54)43-24-15-25-44(32-43)52-36-50(39-18-7-2-8-19-39)58-56(60-52)42-22-11-4-12-23-42/h1-36H.
What are the key properties of 4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine?
4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-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 4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 153289591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).