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

C51H31N3OS — CID 155077974

IUPAC4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5c4oc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-10-36(11-3-1)51-53-44(34-23-19-32(20-24-34)37-12-9-29-52-31-37)30-45(54-51)35-25-21-33(22-26-35)38-27-28-40(48-43-14-4-6-17-46(43)55-49(38)48)42-16-8-15-41-39-13-5-7-18-47(39)56-50(41)42/h1-31H
InChIKeyWMPDACYDDYEYBX-UHFFFAOYSA-N
MW733.90 g/mol
LogP14.14
Rot. Bonds6

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

4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 155077974) has the molecular formula C51H31N3OS and a molecular weight of 733.90 g/mol. Its IUPAC name is 4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID155077974
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC Name4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5c4oc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-10-36(11-3-1)51-53-44(34-23-19-32(20-24-34)37-12-9-29-52-31-37)30-45(54-51)35-25-21-33(22-26-35)38-27-28-40(48-43-14-4-6-17-46(43)55-49(38)48)42-16-8-15-41-39-13-5-7-18-47(39)56-50(41)42/h1-31H
InChIKeyWMPDACYDDYEYBX-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-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-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-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 155077974) is 4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5c4oc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is WMPDACYDDYEYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-2-10-36(11-3-1)51-53-44(34-23-19-32(20-24-34)37-12-9-29-52-31-37)30-45(54-51)35-25-21-33(22-26-35)38-27-28-40(48-43-14-4-6-17-46(43)55-49(38)48)42-16-8-15-41-39-13-5-7-18-47(39)56-50(41)42/h1-31H.
What are the key properties of 4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-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-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 155077974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).