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

C45H27N3OS — CID 155078003

IUPAC4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5sc6ccccc6c45)c4c3oc3ccccc34)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-10-29(11-3-1)37-26-38(48-45(47-37)30-21-19-28(20-22-30)31-12-9-25-46-27-31)34-24-23-33(43-35-13-4-6-16-39(35)49-44(34)43)32-15-8-18-41-42(32)36-14-5-7-17-40(36)50-41/h1-27H
InChIKeyDCJDRBGEPRAIIE-UHFFFAOYSA-N
MW657.80 g/mol
LogP12.47
Rot. Bonds5

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

4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 155078003) has the molecular formula C45H27N3OS and a molecular weight of 657.80 g/mol. Its IUPAC name is 4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID155078003
Molecular FormulaC45H27N3OS
Molecular Weight657.80 g/mol
Exact Mass657.19
IUPAC Name4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5sc6ccccc6c45)c4c3oc3ccccc34)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-10-29(11-3-1)37-26-38(48-45(47-37)30-21-19-28(20-22-30)31-12-9-25-46-27-31)34-24-23-33(43-35-13-4-6-16-39(35)49-44(34)43)32-15-8-18-41-42(32)36-14-5-7-17-40(36)50-41/h1-27H
InChIKeyDCJDRBGEPRAIIE-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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Related Compounds

4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155079041
4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078672
4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 155079275
4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 155079435
2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155079474
2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 155078564
4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078124
2-dibenzofuran-3-yl-4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155078918
4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 155077962
4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078881
2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078403
4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078092

Frequently Asked Questions

What is the IUPAC name of 4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine (CID 155078003) is 4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cccc5sc6ccccc6c45)c4c3oc3ccccc34)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1.
What is the InChIKey of 4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is DCJDRBGEPRAIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-2-10-29(11-3-1)37-26-38(48-45(47-37)30-21-19-28(20-22-30)31-12-9-25-46-27-31)34-24-23-33(43-35-13-4-6-16-39(35)49-44(34)43)32-15-8-18-41-42(32)36-14-5-7-17-40(36)50-41/h1-27H.
What are the key properties of 4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(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 4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 155078003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).