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

C46H28N2S2 — CID 171583426

IUPAC2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cc(-c4ccccc4)nc(-c4ccc5sc6ccccc6c5c4)n3)c2)cc1
InChIInChI=1S/C46H28N2S2/c1-3-11-29(12-4-1)33-23-34(31-19-21-44-38(26-31)36-15-7-9-17-42(36)49-44)25-35(24-33)41-28-40(30-13-5-2-6-14-30)47-46(48-41)32-20-22-45-39(27-32)37-16-8-10-18-43(37)50-45/h1-28H
InChIKeyVRUBYYNYNZDJOC-UHFFFAOYSA-N
MW672.88 g/mol
LogP13.55
Rot. Bonds5

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

2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine (PubChem CID 171583426) 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-2-yl-5-phenylphenyl)-6-phenylpyrimidine.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
PubChem CID171583426
Molecular FormulaC46H28N2S2
Molecular Weight672.88 g/mol
Exact Mass672.17
IUPAC Name2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cc(-c4ccccc4)nc(-c4ccc5sc6ccccc6c5c4)n3)c2)cc1
InChIInChI=1S/C46H28N2S2/c1-3-11-29(12-4-1)33-23-34(31-19-21-44-38(26-31)36-15-7-9-17-42(36)49-44)25-35(24-33)41-28-40(30-13-5-2-6-14-30)47-46(48-41)32-20-22-45-39(27-32)37-16-8-10-18-43(37)50-45/h1-28H
InChIKeyVRUBYYNYNZDJOC-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

2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4,6-diphenylpyrimidine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 161455917
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171585058
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 171585223
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine
CID 130262505
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171585034
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130263179
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171583317
2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine
CID 130263353

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine?
The IUPAC name of 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine (CID 171583426) is 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine.
What is the SMILES notation for 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine?
The canonical SMILES for 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine is c1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cc(-c4ccccc4)nc(-c4ccc5sc6ccccc6c5c4)n3)c2)cc1.
What is the InChIKey of 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine?
The InChIKey is VRUBYYNYNZDJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S2/c1-3-11-29(12-4-1)33-23-34(31-19-21-44-38(26-31)36-15-7-9-17-42(36)49-44)25-35(24-33)41-28-40(30-13-5-2-6-14-30)47-46(48-41)32-20-22-45-39(27-32)37-16-8-10-18-43(37)50-45/h1-28H.
What are the key properties of 2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine?
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-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-2-yl-5-phenylphenyl)-6-phenylpyrimidine is sourced from PubChem (CID 171583426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).