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

C51H31N3OS — CID 155078403

IUPAC2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3ccc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)c5c4oc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-10-33(11-3-1)44-30-45(37-13-8-12-35(28-37)38-14-9-27-52-31-38)54-51(53-44)34-21-19-32(20-22-34)40-26-25-39(49-43-16-4-6-17-46(43)55-50(40)49)36-23-24-42-41-15-5-7-18-47(41)56-48(42)29-36/h1-31H
InChIKeyKSSPPPNZIZEKND-UHFFFAOYSA-N
MW733.90 g/mol
LogP14.14
Rot. Bonds6

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

2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 155078403) has the molecular formula C51H31N3OS and a molecular weight of 733.90 g/mol. Its IUPAC name is 2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID155078403
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC Name2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3ccc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)c5c4oc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-10-33(11-3-1)44-30-45(37-13-8-12-35(28-37)38-14-9-27-52-31-38)54-51(53-44)34-21-19-32(20-22-34)40-26-25-39(49-43-16-4-6-17-46(43)55-50(40)49)36-23-24-42-41-15-5-7-18-47(41)56-48(42)29-36/h1-31H
InChIKeyKSSPPPNZIZEKND-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-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078092
4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 155079275
4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155079041
4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078604
4-[4-(4-dibenzofuran-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 155077831
4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 155078995
2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4-phenyl-6-(2-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155078938
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
4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine
CID 155078439
2-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155077939
4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 155078003

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 155078403) is 2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3ccc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)c5c4oc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is KSSPPPNZIZEKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-2-10-33(11-3-1)44-30-45(37-13-8-12-35(28-37)38-14-9-27-52-31-38)54-51(53-44)34-21-19-32(20-22-34)40-26-25-39(49-43-16-4-6-17-46(43)55-50(40)49)36-23-24-42-41-15-5-7-18-47(41)56-48(42)29-36/h1-31H.
What are the key properties of 2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-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 2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 155078403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).