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

C45H27N3OS — CID 155077985

IUPAC2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-10-29(11-3-1)38-26-39(30-21-19-28(20-22-30)31-12-9-25-46-27-31)48-45(47-38)37-24-23-33(42-36-14-4-6-17-40(36)49-43(37)42)35-16-8-15-34-32-13-5-7-18-41(32)50-44(34)35/h1-27H
InChIKeyTWFJKWPVKFBBKY-UHFFFAOYSA-N
MW657.80 g/mol
LogP12.47
Rot. Bonds5

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

2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 155077985) has the molecular formula C45H27N3OS and a molecular weight of 657.80 g/mol. Its IUPAC name is 2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID155077985
Molecular FormulaC45H27N3OS
Molecular Weight657.80 g/mol
Exact Mass657.19
IUPAC Name2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-10-29(11-3-1)38-26-39(30-21-19-28(20-22-30)31-12-9-25-46-27-31)48-45(47-38)37-24-23-33(42-36-14-4-6-17-40(36)49-43(37)42)35-16-8-15-34-32-13-5-7-18-41(32)50-44(34)35/h1-27H
InChIKeyTWFJKWPVKFBBKY-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 2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 155077985) is 2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)n2)cc1.
What is the InChIKey of 2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is TWFJKWPVKFBBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-2-10-29(11-3-1)38-26-39(30-21-19-28(20-22-30)31-12-9-25-46-27-31)48-45(47-38)37-24-23-33(42-36-14-4-6-17-40(36)49-43(37)42)35-16-8-15-34-32-13-5-7-18-41(32)50-44(34)35/h1-27H.
What are the key properties of 2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-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 2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 155077985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).