4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

C51H31N3OS — CID 155078092

IUPAC4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)c5oc6ccccc6c45)cc3)cc(-c3cccc(-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-10-34(11-3-1)51-53-44(30-45(54-51)37-13-8-12-35(28-37)38-14-9-27-52-31-38)33-21-19-32(20-22-33)39-24-25-40(50-49(39)42-16-4-6-17-46(42)55-50)36-23-26-48-43(29-36)41-15-5-7-18-47(41)56-48/h1-31H
InChIKeySOYXAXFAKUDWGU-UHFFFAOYSA-N
MW733.90 g/mol
LogP14.14
Rot. Bonds6

About 4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 155078092) has the molecular formula C51H31N3OS and a molecular weight of 733.90 g/mol. Its IUPAC name is 4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID155078092
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC Name4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)c5oc6ccccc6c45)cc3)cc(-c3cccc(-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-10-34(11-3-1)51-53-44(30-45(54-51)37-13-8-12-35(28-37)38-14-9-27-52-31-38)33-21-19-32(20-22-33)39-24-25-40(50-49(39)42-16-4-6-17-46(42)55-50)36-23-26-48-43(29-36)41-15-5-7-18-47(41)56-48/h1-31H
InChIKeySOYXAXFAKUDWGU-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-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078403
4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155079041
4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 155079275
2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 155078564
2-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155077939
4-[4-(4-dibenzofuran-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 155077831
2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 155079414
4-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 158120432
4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 157201681
4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 155078003
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-[4-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 155077884

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 155078092) is 4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)c5oc6ccccc6c45)cc3)cc(-c3cccc(-c4cccnc4)c3)n2)cc1.
What is the InChIKey of 4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is SOYXAXFAKUDWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-2-10-34(11-3-1)51-53-44(30-45(54-51)37-13-8-12-35(28-37)38-14-9-27-52-31-38)33-21-19-32(20-22-33)39-24-25-40(50-49(39)42-16-4-6-17-46(42)55-50)36-23-26-48-43(29-36)41-15-5-7-18-47(41)56-48/h1-31H.
What are the key properties of 4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-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 4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 155078092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).