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

C51H31N3OS — CID 155078881

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6sc7ccccc7c56)c5c4oc4ccccc45)cc3)nc(-c3cccc(-c4ccncc4)c3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-10-34(11-3-1)43-31-44(54-51(53-43)37-13-8-12-36(30-37)32-26-28-52-29-27-32)35-22-20-33(21-23-35)38-24-25-40(49-41-14-4-6-17-45(41)55-50(38)49)39-16-9-19-47-48(39)42-15-5-7-18-46(42)56-47/h1-31H
InChIKeyZKBHUFYAQXWYBC-UHFFFAOYSA-N
MW733.90 g/mol
LogP14.14
Rot. Bonds6

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

4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine (PubChem CID 155078881) has the molecular formula C51H31N3OS and a molecular weight of 733.90 g/mol. Its IUPAC name is 4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
PubChem CID155078881
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC Name4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6sc7ccccc7c56)c5c4oc4ccccc45)cc3)nc(-c3cccc(-c4ccncc4)c3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-10-34(11-3-1)43-31-44(54-51(53-43)37-13-8-12-36(30-37)32-26-28-52-29-27-32)35-22-20-33(21-23-35)38-24-25-40(49-41-14-4-6-17-45(41)55-50(38)49)39-16-9-19-47-48(39)42-15-5-7-18-46(42)56-47/h1-31H
InChIKeyZKBHUFYAQXWYBC-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-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine (CID 155078881) is 4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6sc7ccccc7c56)c5c4oc4ccccc45)cc3)nc(-c3cccc(-c4ccncc4)c3)n2)cc1.
What is the InChIKey of 4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is ZKBHUFYAQXWYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-2-10-34(11-3-1)43-31-44(54-51(53-43)37-13-8-12-36(30-37)32-26-28-52-29-27-32)35-22-20-33(21-23-35)38-24-25-40(49-41-14-4-6-17-45(41)55-50(38)49)39-16-9-19-47-48(39)42-15-5-7-18-46(42)56-47/h1-31H.
What are the key properties of 4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine?
4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-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-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 155078881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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