2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine

C46H28N2S2 — CID 138613719

IUPAC2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3cccc(-c4cc(-c5ccc6c(c5)sc5ccccc56)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3)c2)cc1
InChIInChI=1S/C46H28N2S2/c1-2-10-29(11-3-1)30-12-8-13-31(24-30)32-14-9-15-33(25-32)40-28-41(34-20-22-38-36-16-4-6-18-42(36)49-44(38)26-34)48-46(47-40)35-21-23-39-37-17-5-7-19-43(37)50-45(39)27-35/h1-28H
InChIKeyCKPJELWXWFUQBR-UHFFFAOYSA-N
MW672.88 g/mol
LogP13.55
Rot. Bonds5

About 2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine

2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine (PubChem CID 138613719) has the molecular formula C46H28N2S2 and a molecular weight of 672.88 g/mol. Its IUPAC name is 2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
PubChem CID138613719
Molecular FormulaC46H28N2S2
Molecular Weight672.88 g/mol
Exact Mass672.17
IUPAC Name2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3cccc(-c4cc(-c5ccc6c(c5)sc5ccccc56)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3)c2)cc1
InChIInChI=1S/C46H28N2S2/c1-2-10-29(11-3-1)30-12-8-13-31(24-30)32-14-9-15-33(25-32)40-28-41(34-20-22-38-36-16-4-6-18-42(36)49-44(38)26-34)48-46(47-40)35-21-23-39-37-17-5-7-19-43(37)50-45(39)27-35/h1-28H
InChIKeyCKPJELWXWFUQBR-UHFFFAOYSA-N
XLogP13.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.88
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712
4,6-di(dibenzothiophen-3-yl)-2-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)pyrimidine
CID 160702038
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine
CID 138729846
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698
2,4-di(dibenzofuran-3-yl)-6-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]pyrimidine;4,6-di(dibenzothiophen-3-yl)-2-(3-phenylphenyl)pyrimidine
CID 158713943
4,6-di(dibenzofuran-3-yl)-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4,6-di(dibenzofuran-3-yl)-2-(3-phenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 160781229
2,4-diphenyl-6-[7-[3-(3-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 154624639

Frequently Asked Questions

What is the IUPAC name of 2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine?
The IUPAC name of 2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine (CID 138613719) is 2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine?
The canonical SMILES for 2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine is c1ccc(-c2cccc(-c3cccc(-c4cc(-c5ccc6c(c5)sc5ccccc56)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3)c2)cc1.
What is the InChIKey of 2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine?
The InChIKey is CKPJELWXWFUQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S2/c1-2-10-29(11-3-1)30-12-8-13-31(24-30)32-14-9-15-33(25-32)40-28-41(34-20-22-38-36-16-4-6-18-42(36)49-44(38)26-34)48-46(47-40)35-21-23-39-37-17-5-7-19-43(37)50-45(39)27-35/h1-28H.
What are the key properties of 2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine?
2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine has a molecular weight of 672.88 g/mol, XLogP of 13.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 138613719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).