4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine

C48H30N2S — CID 171585223

IUPAC4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)c2)cc1
InChIInChI=1S/C48H30N2S/c1-2-10-31(11-3-1)39-26-40(36-22-23-47-43(29-36)42-16-8-9-17-46(42)51-47)28-41(27-39)45-30-44(37-20-18-32-12-4-6-14-34(32)24-37)49-48(50-45)38-21-19-33-13-5-7-15-35(33)25-38/h1-30H
InChIKeyXQUGOLYVCQFGAA-UHFFFAOYSA-N
MW666.85 g/mol
LogP13.49
Rot. Bonds5

About 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine

4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine (PubChem CID 171585223) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
PubChem CID171585223
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC Name4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)c2)cc1
InChIInChI=1S/C48H30N2S/c1-2-10-31(11-3-1)39-26-40(36-22-23-47-43(29-36)42-16-8-9-17-46(42)51-47)28-41(27-39)45-30-44(37-20-18-32-12-4-6-14-34(32)24-37)49-48(50-45)38-21-19-33-13-5-7-15-35(33)25-38/h1-30H
InChIKeyXQUGOLYVCQFGAA-UHFFFAOYSA-N
XLogP13.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171585034
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171583317
2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine
CID 138729846
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
4-dibenzofuran-2-yl-6-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 171585383
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-[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-1-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-(3-phenylphenyl)pyrimidine
CID 171584997
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171585058
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 171585581
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
2,8-bis(3-naphthalen-2-yl-5-phenylphenyl)dibenzothiophene
CID 58971382

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine (CID 171585223) is 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine is c1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)c2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine?
The InChIKey is XQUGOLYVCQFGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-10-31(11-3-1)39-26-40(36-22-23-47-43(29-36)42-16-8-9-17-46(42)51-47)28-41(27-39)45-30-44(37-20-18-32-12-4-6-14-34(32)24-37)49-48(50-45)38-21-19-33-13-5-7-15-35(33)25-38/h1-30H.
What are the key properties of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine?
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine has a molecular weight of 666.85 g/mol, XLogP of 13.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine is sourced from PubChem (CID 171585223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).