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

C45H27N3OS — CID 155077965

IUPAC4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccnc4)c3)cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-11-28(12-3-1)45-47-38(30-14-8-13-29(25-30)31-15-10-24-46-27-31)26-39(48-45)36-23-22-33(42-37-17-4-6-20-40(37)49-43(36)42)35-19-9-18-34-32-16-5-7-21-41(32)50-44(34)35/h1-27H
InChIKeyAIHIOGIMACWALA-UHFFFAOYSA-N
MW657.80 g/mol
LogP12.47
Rot. Bonds5

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

4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 155077965) has the molecular formula C45H27N3OS and a molecular weight of 657.80 g/mol. Its IUPAC name is 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID155077965
Molecular FormulaC45H27N3OS
Molecular Weight657.80 g/mol
Exact Mass657.19
IUPAC Name4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccnc4)c3)cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-11-28(12-3-1)45-47-38(30-14-8-13-29(25-30)31-15-10-24-46-27-31)26-39(48-45)36-23-22-33(42-37-17-4-6-20-40(37)49-43(36)42)35-19-9-18-34-32-16-5-7-21-41(32)50-44(34)35/h1-27H
InChIKeyAIHIOGIMACWALA-UHFFFAOYSA-N
XLogP12.47
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 155077965) is 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3cccc(-c4cccnc4)c3)cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)n2)cc1.
What is the InChIKey of 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is AIHIOGIMACWALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-2-11-28(12-3-1)45-47-38(30-14-8-13-29(25-30)31-15-10-24-46-27-31)26-39(48-45)36-23-22-33(42-37-17-4-6-20-40(37)49-43(36)42)35-19-9-18-34-32-16-5-7-21-41(32)50-44(34)35/h1-27H.
What are the key properties of 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 657.80 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 155077965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).