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

C51H31N3OS — CID 155078124

IUPAC4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4ccc(-c5cccc6sc7ccccc7c56)c5oc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-9-37(10-3-1)51-53-43(35-21-17-32(18-22-35)33-27-29-52-30-28-33)31-44(54-51)36-23-19-34(20-24-36)38-25-26-40(50-49(38)41-11-4-6-14-45(41)55-50)39-13-8-16-47-48(39)42-12-5-7-15-46(42)56-47/h1-31H
InChIKeyQOWLTQQXBIEMAH-UHFFFAOYSA-N
MW733.90 g/mol
LogP14.14
Rot. Bonds6

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

4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine (PubChem CID 155078124) has the molecular formula C51H31N3OS and a molecular weight of 733.90 g/mol. Its IUPAC name is 4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
PubChem CID155078124
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC Name4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4ccc(-c5cccc6sc7ccccc7c56)c5oc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-9-37(10-3-1)51-53-43(35-21-17-32(18-22-35)33-27-29-52-30-28-33)31-44(54-51)36-23-19-34(20-24-36)38-25-26-40(50-49(38)41-11-4-6-14-45(41)55-50)39-13-8-16-47-48(39)42-12-5-7-15-46(42)56-47/h1-31H
InChIKeyQOWLTQQXBIEMAH-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-4-ylphenyl)pyrimidine
CID 155078672
4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078881
4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078604
2-[4-(4-dibenzofuran-4-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078777
4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 155079072
2-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155079040
4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078280
4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 155078003
4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078365
2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078738
4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155079041
2-(1-dibenzofuran-1-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 155079316

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine (CID 155078124) is 4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4ccc(-c5cccc6sc7ccccc7c56)c5oc6ccccc6c45)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is QOWLTQQXBIEMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-2-9-37(10-3-1)51-53-43(35-21-17-32(18-22-35)33-27-29-52-30-28-33)31-44(54-51)36-23-19-34(20-24-36)38-25-26-40(50-49(38)41-11-4-6-14-45(41)55-50)39-13-8-16-47-48(39)42-12-5-7-15-46(42)56-47/h1-31H.
What are the key properties of 4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-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-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 155078124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).