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

C51H31N3OS — CID 155079041

IUPAC4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5cccc6sc7ccccc7c56)c5c4oc4ccccc45)cc3)cc(-c3cccc(-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-11-34(12-3-1)51-53-43(30-44(54-51)36-14-8-13-35(29-36)37-15-10-28-52-31-37)33-24-22-32(23-25-33)38-26-27-40(49-41-16-4-6-19-45(41)55-50(38)49)39-18-9-21-47-48(39)42-17-5-7-20-46(42)56-47/h1-31H
InChIKeyGVDSDYIHMMVZDS-UHFFFAOYSA-N
MW733.90 g/mol
LogP14.14
Rot. Bonds6

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

4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 155079041) has the molecular formula C51H31N3OS and a molecular weight of 733.90 g/mol. Its IUPAC name is 4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID155079041
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC Name4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5cccc6sc7ccccc7c56)c5c4oc4ccccc45)cc3)cc(-c3cccc(-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-11-34(12-3-1)51-53-43(30-44(54-51)36-14-8-13-35(29-36)37-15-10-28-52-31-37)33-24-22-32(23-25-33)38-26-27-40(49-41-16-4-6-19-45(41)55-50(38)49)39-18-9-21-47-48(39)42-17-5-7-20-46(42)56-47/h1-31H
InChIKeyGVDSDYIHMMVZDS-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

4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 155078003
2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078403
4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078092
2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 155078564
4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078881
2-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155077939
4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 155079435
2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155079474
4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078124
2-dibenzofuran-3-yl-4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155078918
4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 155079072
4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078672

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 155079041) is 4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cccc6sc7ccccc7c56)c5c4oc4ccccc45)cc3)cc(-c3cccc(-c4cccnc4)c3)n2)cc1.
What is the InChIKey of 4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is GVDSDYIHMMVZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-2-11-34(12-3-1)51-53-43(30-44(54-51)36-14-8-13-35(29-36)37-15-10-28-52-31-37)33-24-22-32(23-25-33)38-26-27-40(49-41-16-4-6-19-45(41)55-50(38)49)39-18-9-21-47-48(39)42-17-5-7-20-46(42)56-47/h1-31H.
What are the key properties of 4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-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-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 155079041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).