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

C45H27N3OS — CID 155079051

IUPAC4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5sc6ccccc6c45)c4oc5ccccc5c34)nc(-c3ccccc3-c3ccccn3)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-13-28(14-3-1)37-27-38(48-45(47-37)32-16-5-4-15-29(32)36-20-10-11-26-46-36)33-25-24-31(44-43(33)34-17-6-8-21-39(34)49-44)30-19-12-23-41-42(30)35-18-7-9-22-40(35)50-41/h1-27H
InChIKeyCNTPLWWKJJOSMN-UHFFFAOYSA-N
MW657.80 g/mol
LogP12.47
Rot. Bonds5

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

4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine (PubChem CID 155079051) 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)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine
PubChem CID155079051
Molecular FormulaC45H27N3OS
Molecular Weight657.80 g/mol
Exact Mass657.19
IUPAC Name4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5sc6ccccc6c45)c4oc5ccccc5c34)nc(-c3ccccc3-c3ccccn3)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-13-28(14-3-1)37-27-38(48-45(47-37)32-16-5-4-15-29(32)36-20-10-11-26-46-36)33-25-24-31(44-43(33)34-17-6-8-21-39(34)49-44)30-19-12-23-41-42(30)35-18-7-9-22-40(35)50-41/h1-27H
InChIKeyCNTPLWWKJJOSMN-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

2-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155079454
4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155079053
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-(1-dibenzofuran-1-yldibenzofuran-4-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine
CID 155077900
4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 155079072
2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155079373
4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155078082
2-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine;4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine;4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine;4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine
CID 159763916
2-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155077948
4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 155079435
2-(1-dibenzofuran-4-yldibenzofuran-4-yl)-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 155079153
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-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine (CID 155079051) is 4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cccc5sc6ccccc6c45)c4oc5ccccc5c34)nc(-c3ccccc3-c3ccccn3)n2)cc1.
What is the InChIKey of 4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is CNTPLWWKJJOSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-2-13-28(14-3-1)37-27-38(48-45(47-37)32-16-5-4-15-29(32)36-20-10-11-26-46-36)33-25-24-31(44-43(33)34-17-6-8-21-39(34)49-44)30-19-12-23-41-42(30)35-18-7-9-22-40(35)50-41/h1-27H.
What are the key properties of 4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine?
4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-2-(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)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 155079051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).