2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine

C46H28N2S2 — CID 171583300

IUPAC2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccc5sc6ccccc6c5c4)n3)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C46H28N2S2/c1-3-12-29(13-4-1)32-24-33(35-18-11-19-38-36-16-7-10-21-43(36)50-45(35)38)26-34(25-32)41-28-40(30-14-5-2-6-15-30)47-46(48-41)31-22-23-44-39(27-31)37-17-8-9-20-42(37)49-44/h1-28H
InChIKeyCNYSPTUPTQCBMT-UHFFFAOYSA-N
MW672.88 g/mol
LogP13.55
Rot. Bonds5

About 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine

2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine (PubChem CID 171583300) has the molecular formula C46H28N2S2 and a molecular weight of 672.88 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
PubChem CID171583300
Molecular FormulaC46H28N2S2
Molecular Weight672.88 g/mol
Exact Mass672.17
IUPAC Name2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccc5sc6ccccc6c5c4)n3)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C46H28N2S2/c1-3-12-29(13-4-1)32-24-33(35-18-11-19-38-36-16-7-10-21-43(36)50-45(35)38)26-34(25-32)41-28-40(30-14-5-2-6-15-30)47-46(48-41)31-22-23-44-39(27-31)37-17-8-9-20-42(37)49-44/h1-28H
InChIKeyCNYSPTUPTQCBMT-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-[3-dibenzothiophen-4-yl-5-[2-[3-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine
CID 137465827
4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine
CID 137465889
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171583119
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 122679618
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171582844
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
2,4-bis(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazine;2-(3-dibenzothiophen-2-ylphenyl)-4-(4-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-2-ylphenyl)-4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-2-ylphenyl)-6-phenyl-4-(4-triphenylen-2-ylphenyl)pyridine
CID 159098528
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171585058
2-(3-dibenzothiophen-2-yl-5-dibenzothiophen-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402536

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine?
The IUPAC name of 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine (CID 171583300) is 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine.
What is the SMILES notation for 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine?
The canonical SMILES for 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine is c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccc5sc6ccccc6c5c4)n3)cc(-c3cccc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine?
The InChIKey is CNYSPTUPTQCBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S2/c1-3-12-29(13-4-1)32-24-33(35-18-11-19-38-36-16-7-10-21-43(36)50-45(35)38)26-34(25-32)41-28-40(30-14-5-2-6-15-30)47-46(48-41)31-22-23-44-39(27-31)37-17-8-9-20-42(37)49-44/h1-28H.
What are the key properties of 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine?
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine 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-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine is sourced from PubChem (CID 171583300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).