4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine

C28H16N2OS — CID 155078239

IUPAC4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ccnc(-c4cccc5c4sc4ccccc45)n3)cccc12
InChIInChI=1S/C28H16N2OS/c1-3-13-24-17(7-1)19-9-5-11-21(26(19)31-24)23-15-16-29-28(30-23)22-12-6-10-20-18-8-2-4-14-25(18)32-27(20)22/h1-16H
InChIKeyBQLCOTQHSXEVOR-UHFFFAOYSA-N
MW428.52 g/mol
LogP8.08
Rot. Bonds2

About 4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine

4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine (PubChem CID 155078239) has the molecular formula C28H16N2OS and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine
PubChem CID155078239
Molecular FormulaC28H16N2OS
Molecular Weight428.52 g/mol
Exact Mass428.10
IUPAC Name4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ccnc(-c4cccc5c4sc4ccccc45)n3)cccc12
InChIInChI=1S/C28H16N2OS/c1-3-13-24-17(7-1)19-9-5-11-21(26(19)31-24)23-15-16-29-28(30-23)22-12-6-10-20-18-8-2-4-14-25(18)32-27(20)22/h1-16H
InChIKeyBQLCOTQHSXEVOR-UHFFFAOYSA-N
XLogP8.08
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-6-methyl-1,3,5-triazine
CID 155603268
5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine
CID 118477915
2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 163799019
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine
CID 155079114
2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4,6-diphenyl-1,3,5-triazine
CID 144953430
2-(3-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445309
2-(4-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(2-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 165160132
3-dibenzofuran-4-yl-[1]benzothiolo[3,2-c]pyridine
CID 170531478
2-dibenzothiophen-4-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 148788297
4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine
CID 146669962
2-dibenzofuran-4-ylpyridine
CID 59500175
2-(4-dibenzofuran-4-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazine
CID 130288940

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine?
The IUPAC name of 4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine (CID 155078239) is 4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine.
What is the SMILES notation for 4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine?
The canonical SMILES for 4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine is c1ccc2c(c1)oc1c(-c3ccnc(-c4cccc5c4sc4ccccc45)n3)cccc12.
What is the InChIKey of 4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine?
The InChIKey is BQLCOTQHSXEVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2OS/c1-3-13-24-17(7-1)19-9-5-11-21(26(19)31-24)23-15-16-29-28(30-23)22-12-6-10-20-18-8-2-4-14-25(18)32-27(20)22/h1-16H.
What are the key properties of 4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine?
4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine has a molecular weight of 428.52 g/mol, XLogP of 8.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine is sourced from PubChem (CID 155078239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).