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

C51H31N3OS — CID 155079275

IUPAC4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)c4c3oc3ccccc34)nc(-c3ccc(-c4ccc(-c5cccnc5)cc4)cc3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-9-35(10-3-1)44-30-45(54-51(53-44)36-22-20-33(21-23-36)32-16-18-34(19-17-32)38-11-8-28-52-31-38)42-27-26-39(49-43-13-4-6-14-46(43)55-50(42)49)37-24-25-41-40-12-5-7-15-47(40)56-48(41)29-37/h1-31H
InChIKeyPBHXYGCZKPGBKK-UHFFFAOYSA-N
MW733.90 g/mol
LogP14.14
Rot. Bonds6

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

4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine (PubChem CID 155079275) has the molecular formula C51H31N3OS and a molecular weight of 733.90 g/mol. Its IUPAC name is 4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine
PubChem CID155079275
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC Name4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)c4c3oc3ccccc34)nc(-c3ccc(-c4ccc(-c5cccnc5)cc4)cc3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-9-35(10-3-1)44-30-45(54-51(53-44)36-22-20-33(21-23-36)32-16-18-34(19-17-32)38-11-8-28-52-31-38)42-27-26-39(49-43-13-4-6-14-46(43)55-50(42)49)37-24-25-41-40-12-5-7-15-47(40)56-48(41)29-37/h1-31H
InChIKeyPBHXYGCZKPGBKK-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

2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078403
4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 155078003
4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078604
4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078092
4-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 158120432
2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4-phenyl-6-(2-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155078938
4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine
CID 155078439
2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 155078564
4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078866
2-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 160600611
4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155079041
4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 157201681

Frequently Asked Questions

What is the IUPAC name of 4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine?
The IUPAC name of 4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine (CID 155079275) is 4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine?
The canonical SMILES for 4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)c4c3oc3ccccc34)nc(-c3ccc(-c4ccc(-c5cccnc5)cc4)cc3)n2)cc1.
What is the InChIKey of 4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine?
The InChIKey is PBHXYGCZKPGBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-2-9-35(10-3-1)44-30-45(54-51(53-44)36-22-20-33(21-23-36)32-16-18-34(19-17-32)38-11-8-28-52-31-38)42-27-26-39(49-43-13-4-6-14-46(43)55-50(42)49)37-24-25-41-40-12-5-7-15-47(40)56-48(41)29-37/h1-31H.
What are the key properties of 4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine?
4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]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-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 155079275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).