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

C45H27N3OS — CID 155079053

IUPAC4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3-c3ccccn3)cc(-c3ccc(-c4cccc5sc6ccccc6c45)c4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-13-28(14-3-1)45-47-37(30-16-5-4-15-29(30)36-20-10-11-26-46-36)27-38(48-45)33-25-24-32(44-43(33)34-17-6-8-21-39(34)49-44)31-19-12-23-41-42(31)35-18-7-9-22-40(35)50-41/h1-27H
InChIKeyOQTHCOGZYAMJHQ-UHFFFAOYSA-N
MW657.80 g/mol
LogP12.47
Rot. Bonds5

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

4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine (PubChem CID 155079053) has the molecular formula C45H27N3OS and a molecular weight of 657.80 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
PubChem CID155079053
Molecular FormulaC45H27N3OS
Molecular Weight657.80 g/mol
Exact Mass657.19
IUPAC Name4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3-c3ccccn3)cc(-c3ccc(-c4cccc5sc6ccccc6c45)c4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-13-28(14-3-1)45-47-37(30-16-5-4-15-29(30)36-20-10-11-26-46-36)27-38(48-45)33-25-24-32(44-43(33)34-17-6-8-21-39(34)49-44)31-19-12-23-41-42(31)35-18-7-9-22-40(35)50-41/h1-27H
InChIKeyOQTHCOGZYAMJHQ-UHFFFAOYSA-N
XLogP12.47
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine
CID 155079051
2-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155079454
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
4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 155079072
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-3-ylphenyl)pyrimidine
CID 155079435
2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155079373
2-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155077948
4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078672
4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078124
4-(4-dibenzofuran-3-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155077815
4-(1-dibenzofuran-1-yldibenzofuran-4-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine
CID 155077900

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine (CID 155079053) is 4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccccc3-c3ccccn3)cc(-c3ccc(-c4cccc5sc6ccccc6c45)c4oc5ccccc5c34)n2)cc1.
What is the InChIKey of 4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is OQTHCOGZYAMJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-2-13-28(14-3-1)45-47-37(30-16-5-4-15-29(30)36-20-10-11-26-46-36)27-38(48-45)33-25-24-32(44-43(33)34-17-6-8-21-39(34)49-44)31-19-12-23-41-42(31)35-18-7-9-22-40(35)50-41/h1-27H.
What are the key properties of 4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine?
4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 657.80 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 155079053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).