2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine

C51H31N3OS — CID 155079373

IUPAC2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3-c3ccccn3)nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5c4oc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-13-33(14-3-1)44-31-45(37-16-5-4-15-36(37)43-21-10-11-30-52-43)54-51(53-44)34-26-24-32(25-27-34)35-28-29-39(48-42-18-6-8-22-46(42)55-49(35)48)41-20-12-19-40-38-17-7-9-23-47(38)56-50(40)41/h1-31H
InChIKeyVKCNGEZJYFOFML-UHFFFAOYSA-N
MW733.90 g/mol
LogP14.14
Rot. Bonds6

About 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine

2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine (PubChem CID 155079373) has the molecular formula C51H31N3OS and a molecular weight of 733.90 g/mol. Its IUPAC name is 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
PubChem CID155079373
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC Name2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3-c3ccccn3)nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5c4oc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-13-33(14-3-1)44-31-45(37-16-5-4-15-36(37)43-21-10-11-30-52-43)54-51(53-44)34-26-24-32(25-27-34)35-28-29-39(48-42-18-6-8-22-46(42)55-49(35)48)41-20-12-19-40-38-17-7-9-23-47(38)56-50(40)41/h1-31H
InChIKeyVKCNGEZJYFOFML-UHFFFAOYSA-N
XLogP14.14
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155079454
2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 155078564
4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078365
4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155078082
4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155079053
2-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine;4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine;4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine;4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine
CID 159763916
2-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 158190451
2-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155077948
2-(4-dibenzothiophen-4-yldibenzofuran-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 159172438
4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 155079072
4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine
CID 155079051
4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 155077962

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine (CID 155079373) is 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccccc3-c3ccccn3)nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5c4oc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is VKCNGEZJYFOFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-2-13-33(14-3-1)44-31-45(37-16-5-4-15-36(37)43-21-10-11-30-52-43)54-51(53-44)34-26-24-32(25-27-34)35-28-29-39(48-42-18-6-8-22-46(42)55-49(35)48)41-20-12-19-40-38-17-7-9-23-47(38)56-50(40)41/h1-31H.
What are the key properties of 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine?
2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 733.90 g/mol, XLogP of 14.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 155079373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).