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

C52H32N2OS — CID 157201681

IUPAC4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccc(-c6ccc7sc8ccccc8c7c6)c6oc7ccccc7c56)n4)cc3)cc2)cc1
InChIInChI=1S/C52H32N2OS/c1-3-11-33(12-4-1)34-19-21-35(22-20-34)36-23-25-38(26-24-36)52-53-45(37-13-5-2-6-14-37)32-46(54-52)42-29-28-40(51-50(42)43-16-7-9-17-47(43)55-51)39-27-30-49-44(31-39)41-15-8-10-18-48(41)56-49/h1-32H
InChIKeyYKVMRQQSCAIEDH-UHFFFAOYSA-N
MW732.91 g/mol
LogP14.75
Rot. Bonds6

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

4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine (PubChem CID 157201681) has the molecular formula C52H32N2OS and a molecular weight of 732.91 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
PubChem CID157201681
Molecular FormulaC52H32N2OS
Molecular Weight732.91 g/mol
Exact Mass732.22
IUPAC Name4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccc(-c6ccc7sc8ccccc8c7c6)c6oc7ccccc7c56)n4)cc3)cc2)cc1
InChIInChI=1S/C52H32N2OS/c1-3-11-33(12-4-1)34-19-21-35(22-20-34)36-23-25-38(26-24-36)52-53-45(37-13-5-2-6-14-37)32-46(54-52)42-29-28-40(51-50(42)43-16-7-9-17-47(43)55-51)39-27-30-49-44(31-39)41-15-8-10-18-48(41)56-49/h1-32H
InChIKeyYKVMRQQSCAIEDH-UHFFFAOYSA-N
XLogP14.75
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 158120432
2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-(3,5-diphenylphenyl)-6-phenylpyrimidine;4-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;4-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 159724346
2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 155079414
4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155078082
4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-4-ylphenyl)pyrimidine
CID 155078730
2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078738
2-[4-(4-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenylpyrimidine
CID 166975065
4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078604
4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078866
4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078092
4-[4-(1-dibenzothiophen-2-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-4-ylphenyl)pyrimidine
CID 155078060
4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine
CID 155078439

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine (CID 157201681) is 4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine is c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccc(-c6ccc7sc8ccccc8c7c6)c6oc7ccccc7c56)n4)cc3)cc2)cc1.
What is the InChIKey of 4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine?
The InChIKey is YKVMRQQSCAIEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2OS/c1-3-11-33(12-4-1)34-19-21-35(22-20-34)36-23-25-38(26-24-36)52-53-45(37-13-5-2-6-14-37)32-46(54-52)42-29-28-40(51-50(42)43-16-7-9-17-47(43)55-51)39-27-30-49-44(31-39)41-15-8-10-18-48(41)56-49/h1-32H.
What are the key properties of 4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine?
4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine has a molecular weight of 732.91 g/mol, XLogP of 14.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 157201681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).