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

C51H31N3OS — CID 130262873

IUPAC4-(4-dibenzofuran-3-ylphenyl)-6-(4-dibenzothiophen-2-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2ccccc2-c2nc(-c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)n2)c1
InChIInChI=1S/C51H31N3OS/c1-2-12-43(39(9-1)38-8-7-27-52-31-38)51-53-45(34-19-15-32(16-20-34)36-24-26-50-44(28-36)42-11-4-6-14-49(42)56-50)30-46(54-51)35-21-17-33(18-22-35)37-23-25-41-40-10-3-5-13-47(40)55-48(41)29-37/h1-31H
InChIKeyDKEDBOLIBNRLFA-UHFFFAOYSA-N
MW733.90 g/mol
LogP14.14
Rot. Bonds6

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

4-(4-dibenzofuran-3-ylphenyl)-6-(4-dibenzothiophen-2-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130262873) has the molecular formula C51H31N3OS and a molecular weight of 733.90 g/mol. Its IUPAC name is 4-(4-dibenzofuran-3-ylphenyl)-6-(4-dibenzothiophen-2-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzofuran-3-ylphenyl)-6-(4-dibenzothiophen-2-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
PubChem CID130262873
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC Name4-(4-dibenzofuran-3-ylphenyl)-6-(4-dibenzothiophen-2-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2ccccc2-c2nc(-c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)n2)c1
InChIInChI=1S/C51H31N3OS/c1-2-12-43(39(9-1)38-8-7-27-52-31-38)51-53-45(34-19-15-32(16-20-34)36-24-26-50-44(28-36)42-11-4-6-14-49(42)56-50)30-46(54-51)35-21-17-33(18-22-35)37-23-25-41-40-10-3-5-13-47(40)55-48(41)29-37/h1-31H
InChIKeyDKEDBOLIBNRLFA-UHFFFAOYSA-N
XLogP14.14
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-3-ylphenyl)-6-(4-dibenzothiophen-2-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-dibenzofuran-3-ylphenyl)-6-(4-dibenzothiophen-2-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine (CID 130262873) is 4-(4-dibenzofuran-3-ylphenyl)-6-(4-dibenzothiophen-2-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzofuran-3-ylphenyl)-6-(4-dibenzothiophen-2-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-dibenzofuran-3-ylphenyl)-6-(4-dibenzothiophen-2-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine is c1cncc(-c2ccccc2-c2nc(-c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)n2)c1.
What is the InChIKey of 4-(4-dibenzofuran-3-ylphenyl)-6-(4-dibenzothiophen-2-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is DKEDBOLIBNRLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-2-12-43(39(9-1)38-8-7-27-52-31-38)51-53-45(34-19-15-32(16-20-34)36-24-26-50-44(28-36)42-11-4-6-14-49(42)56-50)30-46(54-51)35-21-17-33(18-22-35)37-23-25-41-40-10-3-5-13-47(40)55-48(41)29-37/h1-31H.
What are the key properties of 4-(4-dibenzofuran-3-ylphenyl)-6-(4-dibenzothiophen-2-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine?
4-(4-dibenzofuran-3-ylphenyl)-6-(4-dibenzothiophen-2-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 733.90 g/mol, XLogP of 14.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzofuran-3-ylphenyl)-6-(4-dibenzothiophen-2-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130262873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).