4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine

C50H30N4S2 — CID 130262585

IUPAC4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4ncccn4)c3)cc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C50H30N4S2/c1-2-12-31(13-3-1)50-53-43(32-14-8-15-33(26-32)49-51-24-11-25-52-49)30-44(54-50)36-28-34(37-18-9-20-41-39-16-4-6-22-45(39)55-47(37)41)27-35(29-36)38-19-10-21-42-40-17-5-7-23-46(40)56-48(38)42/h1-30H
InChIKeyTUAIISZPJAKMEU-UHFFFAOYSA-N
MW750.95 g/mol
LogP14.00
Rot. Bonds6

About 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine

4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine (PubChem CID 130262585) has the molecular formula C50H30N4S2 and a molecular weight of 750.95 g/mol. Its IUPAC name is 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine
PubChem CID130262585
Molecular FormulaC50H30N4S2
Molecular Weight750.95 g/mol
Exact Mass750.19
IUPAC Name4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4ncccn4)c3)cc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C50H30N4S2/c1-2-12-31(13-3-1)50-53-43(32-14-8-15-33(26-32)49-51-24-11-25-52-49)30-44(54-50)36-28-34(37-18-9-20-41-39-16-4-6-22-45(39)55-47(37)41)27-35(29-36)38-19-10-21-42-40-17-5-7-23-46(40)56-48(38)42/h1-30H
InChIKeyTUAIISZPJAKMEU-UHFFFAOYSA-N
XLogP14.00
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.95
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261959
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 130262550
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 171583138
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585253
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171582976
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
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-pyridin-2-ylphenyl)pyrimidine
CID 171582614

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine (CID 130262585) is 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3cccc(-c4ncccn4)c3)cc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine?
The InChIKey is TUAIISZPJAKMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4S2/c1-2-12-31(13-3-1)50-53-43(32-14-8-15-33(26-32)49-51-24-11-25-52-49)30-44(54-50)36-28-34(37-18-9-20-41-39-16-4-6-22-45(39)55-47(37)41)27-35(29-36)38-19-10-21-42-40-17-5-7-23-46(40)56-48(38)42/h1-30H.
What are the key properties of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine?
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine has a molecular weight of 750.95 g/mol, XLogP of 14.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 130262585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).