4-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine

C45H27N3OS — CID 130262047

IUPAC4-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2ccc(-c3nc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)cc(-c4ccc5oc6ccccc6c5c4)n3)cc2)c1
InChIInChI=1S/C45H27N3OS/c1-3-9-41-35(7-1)38-24-33(20-22-42(38)49-41)40-26-39(47-45(48-40)31-17-13-29(14-18-31)34-6-5-23-46-27-34)30-15-11-28(12-16-30)32-19-21-37-36-8-2-4-10-43(36)50-44(37)25-32/h1-27H
InChIKeyXPYJKWSGKOZOPB-UHFFFAOYSA-N
MW657.80 g/mol
LogP12.47
Rot. Bonds5

About 4-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine

4-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130262047) has the molecular formula C45H27N3OS and a molecular weight of 657.80 g/mol. Its IUPAC name is 4-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID130262047
Molecular FormulaC45H27N3OS
Molecular Weight657.80 g/mol
Exact Mass657.19
IUPAC Name4-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2ccc(-c3nc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)cc(-c4ccc5oc6ccccc6c5c4)n3)cc2)c1
InChIInChI=1S/C45H27N3OS/c1-3-9-41-35(7-1)38-24-33(20-22-42(38)49-41)40-26-39(47-45(48-40)31-17-13-29(14-18-31)34-6-5-23-46-27-34)30-15-11-28(12-16-30)32-19-21-37-36-8-2-4-10-43(36)50-44(37)25-32/h1-27H
InChIKeyXPYJKWSGKOZOPB-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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Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine (CID 130262047) is 4-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine is c1cncc(-c2ccc(-c3nc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)cc(-c4ccc5oc6ccccc6c5c4)n3)cc2)c1.
What is the InChIKey of 4-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is XPYJKWSGKOZOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-3-9-41-35(7-1)38-24-33(20-22-42(38)49-41)40-26-39(47-45(48-40)31-17-13-29(14-18-31)34-6-5-23-46-27-34)30-15-11-28(12-16-30)32-19-21-37-36-8-2-4-10-43(36)50-44(37)25-32/h1-27H.
What are the key properties of 4-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
4-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-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-dibenzofuran-2-yl-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130262047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).