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

C45H27N3OS — CID 155078866

IUPAC4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)c4oc5ccccc5c34)nc(-c3cccc(-c4ccncc4)c3)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-9-29(10-3-1)38-27-39(48-45(47-38)32-12-8-11-30(25-32)28-21-23-46-24-22-28)36-20-19-33(44-43(36)37-14-4-6-15-40(37)49-44)31-17-18-35-34-13-5-7-16-41(34)50-42(35)26-31/h1-27H
InChIKeyARDLOXNEJZRRRY-UHFFFAOYSA-N
MW657.80 g/mol
LogP12.47
Rot. Bonds5

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

4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine (PubChem CID 155078866) has the molecular formula C45H27N3OS and a molecular weight of 657.80 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
PubChem CID155078866
Molecular FormulaC45H27N3OS
Molecular Weight657.80 g/mol
Exact Mass657.19
IUPAC Name4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)c4oc5ccccc5c34)nc(-c3cccc(-c4ccncc4)c3)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-9-29(10-3-1)38-27-39(48-45(47-38)32-12-8-11-30(25-32)28-21-23-46-24-22-28)36-20-19-33(44-43(36)37-14-4-6-15-40(37)49-44)31-17-18-35-34-13-5-7-16-41(34)50-42(35)26-31/h1-27H
InChIKeyARDLOXNEJZRRRY-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-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078604
4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078881
2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078403
4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078672
4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 155078995
4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 157201681
2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155078013
4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-4-ylphenyl)pyrimidine
CID 155078730
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-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 155079275
2-dibenzofuran-3-yl-4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 155079372

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine (CID 155078866) is 4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)c4oc5ccccc5c34)nc(-c3cccc(-c4ccncc4)c3)n2)cc1.
What is the InChIKey of 4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is ARDLOXNEJZRRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-2-9-29(10-3-1)38-27-39(48-45(47-38)32-12-8-11-30(25-32)28-21-23-46-24-22-28)36-20-19-33(44-43(36)37-14-4-6-15-40(37)49-44)31-17-18-35-34-13-5-7-16-41(34)50-42(35)26-31/h1-27H.
What are the key properties of 4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine?
4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-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-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 155078866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).