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

C51H31N3OS — CID 130263590

IUPAC4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2cccc(-c3nc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)cc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)n3)c2)c1
InChIInChI=1S/C51H31N3OS/c1-3-12-47-41(10-1)44-28-37(23-25-48(44)55-47)32-14-18-34(19-15-32)45-30-46(54-51(53-45)39-8-5-7-36(27-39)40-9-6-26-52-31-40)35-20-16-33(17-21-35)38-22-24-43-42-11-2-4-13-49(42)56-50(43)29-38/h1-31H
InChIKeyLTYWBLWAJKNCPV-UHFFFAOYSA-N
MW733.90 g/mol
LogP14.14
Rot. Bonds6

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

4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263590) has the molecular formula C51H31N3OS and a molecular weight of 733.90 g/mol. Its IUPAC name is 4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID130263590
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC Name4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2cccc(-c3nc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)cc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)n3)c2)c1
InChIInChI=1S/C51H31N3OS/c1-3-12-47-41(10-1)44-28-37(23-25-48(44)55-47)32-14-18-34(19-15-32)45-30-46(54-51(53-45)39-8-5-7-36(27-39)40-9-6-26-52-31-40)35-20-16-33(17-21-35)38-22-24-43-42-11-2-4-13-49(42)56-50(43)29-38/h1-31H
InChIKeyLTYWBLWAJKNCPV-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine (CID 130263590) is 4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine is c1cncc(-c2cccc(-c3nc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)cc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)n3)c2)c1.
What is the InChIKey of 4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is LTYWBLWAJKNCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-3-12-47-41(10-1)44-28-37(23-25-48(44)55-47)32-14-18-34(19-15-32)45-30-46(54-51(53-45)39-8-5-7-36(27-39)40-9-6-26-52-31-40)35-20-16-33(17-21-35)38-22-24-43-42-11-2-4-13-49(42)56-50(43)29-38/h1-31H.
What are the key properties of 4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?
4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(3-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-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).