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

C45H27N3OS — CID 155077979

IUPAC4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)nc(-c3ccc(-c4ccccn4)cc3)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-11-28(12-3-1)38-27-39(48-45(47-38)30-22-20-29(21-23-30)37-17-8-9-26-46-37)35-25-24-32(42-36-14-4-6-18-40(36)49-43(35)42)34-16-10-15-33-31-13-5-7-19-41(31)50-44(33)34/h1-27H
InChIKeyUOKNJULZJUBMBG-UHFFFAOYSA-N
MW657.80 g/mol
LogP12.47
Rot. Bonds5

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

4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine (PubChem CID 155077979) 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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine
PubChem CID155077979
Molecular FormulaC45H27N3OS
Molecular Weight657.80 g/mol
Exact Mass657.19
IUPAC Name4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)nc(-c3ccc(-c4ccccn4)cc3)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-11-28(12-3-1)38-27-39(48-45(47-38)30-22-20-29(21-23-30)37-17-8-9-26-46-37)35-25-24-32(42-36-14-4-6-18-40(36)49-43(35)42)34-16-10-15-33-31-13-5-7-19-41(31)50-44(33)34/h1-27H
InChIKeyUOKNJULZJUBMBG-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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine (CID 155077979) is 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)nc(-c3ccc(-c4ccccn4)cc3)n2)cc1.
What is the InChIKey of 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is UOKNJULZJUBMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-2-11-28(12-3-1)38-27-39(48-45(47-38)30-22-20-29(21-23-30)37-17-8-9-26-46-37)35-25-24-32(42-36-14-4-6-18-40(36)49-43(35)42)34-16-10-15-33-31-13-5-7-19-41(31)50-44(33)34/h1-27H.
What are the key properties of 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine?
4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-2-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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 155077979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).