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

C51H31N3OS — CID 155078995

IUPAC4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)c5oc6ccccc6c45)cc3)nc(-c3cccc(-c4ccccn4)c3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-11-33(12-3-1)44-31-45(54-51(53-44)37-14-10-13-36(29-37)43-17-8-9-28-52-43)34-22-20-32(21-23-34)38-26-27-39(50-49(38)42-16-4-6-18-46(42)55-50)35-24-25-41-40-15-5-7-19-47(40)56-48(41)30-35/h1-31H
InChIKeyMNPJCJBFYAGGAF-UHFFFAOYSA-N
MW733.90 g/mol
LogP14.14
Rot. Bonds6

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

4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine (PubChem CID 155078995) has the molecular formula C51H31N3OS and a molecular weight of 733.90 g/mol. Its IUPAC name is 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
PubChem CID155078995
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC Name4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)c5oc6ccccc6c45)cc3)nc(-c3cccc(-c4ccccn4)c3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-11-33(12-3-1)44-31-45(54-51(53-44)37-14-10-13-36(29-37)43-17-8-9-28-52-43)34-22-20-32(21-23-34)38-26-27-39(50-49(38)42-16-4-6-18-46(42)55-50)35-24-25-41-40-15-5-7-19-47(40)56-48(41)30-35/h1-31H
InChIKeyMNPJCJBFYAGGAF-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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Related Compounds

4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 155079072
2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078403
4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078604
4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078866
4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine
CID 155078439
2-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 158190451
2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155078013
2-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 160600611
2-dibenzofuran-3-yl-4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 155079372
2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155079373
4-(4-dibenzofuran-3-yldibenzofuran-1-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 155077811
4-[4-(4-dibenzofuran-4-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 155079198

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine (CID 155078995) is 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)c5oc6ccccc6c45)cc3)nc(-c3cccc(-c4ccccn4)c3)n2)cc1.
What is the InChIKey of 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is MNPJCJBFYAGGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-2-11-33(12-3-1)44-31-45(54-51(53-44)37-14-10-13-36(29-37)43-17-8-9-28-52-43)34-22-20-32(21-23-34)38-26-27-39(50-49(38)42-16-4-6-18-46(42)55-50)35-24-25-41-40-15-5-7-19-47(40)56-48(41)30-35/h1-31H.
What are the key properties of 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-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-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 155078995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).