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

C51H31N3OS — CID 155077976

IUPAC4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5c4oc4ccccc45)cc3)nc(-c3ccccc3-c3cccnc3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-12-33(13-3-1)44-30-45(54-51(53-44)42-17-5-4-15-36(42)35-14-11-29-52-31-35)34-25-23-32(24-26-34)37-27-28-39(48-43-18-6-8-21-46(43)55-49(37)48)41-20-10-19-40-38-16-7-9-22-47(38)56-50(40)41/h1-31H
InChIKeyYCQVCZOMGFWJNI-UHFFFAOYSA-N
MW733.90 g/mol
LogP14.14
Rot. Bonds6

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

4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine (PubChem CID 155077976) 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]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine
PubChem CID155077976
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC Name4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5c4oc4ccccc45)cc3)nc(-c3ccccc3-c3cccnc3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-12-33(13-3-1)44-30-45(54-51(53-44)42-17-5-4-15-36(42)35-14-11-29-52-31-35)34-25-23-32(24-26-34)37-27-28-39(48-43-18-6-8-21-46(43)55-49(37)48)41-20-10-19-40-38-16-7-9-22-47(38)56-50(40)41/h1-31H
InChIKeyYCQVCZOMGFWJNI-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]-6-phenyl-2-(2-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]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine (CID 155077976) is 4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5c4oc4ccccc45)cc3)nc(-c3ccccc3-c3cccnc3)n2)cc1.
What is the InChIKey of 4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is YCQVCZOMGFWJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-2-12-33(13-3-1)44-30-45(54-51(53-44)42-17-5-4-15-36(42)35-14-11-29-52-31-35)34-25-23-32(24-26-34)37-27-28-39(48-43-18-6-8-21-46(43)55-49(37)48)41-20-10-19-40-38-16-7-9-22-47(38)56-50(40)41/h1-31H.
What are the key properties of 4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine?
4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-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-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 155077976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).