4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine

C56H34N2S2 — CID 130359574

IUPAC4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C56H34N2S2/c1-2-12-38(13-3-1)56-57-50(37-23-21-36(22-24-37)45-18-10-14-35-11-4-5-15-44(35)45)34-51(58-56)43-30-41(39-25-27-54-48(32-39)46-16-6-8-19-52(46)59-54)29-42(31-43)40-26-28-55-49(33-40)47-17-7-9-20-53(47)60-55/h1-34H
InChIKeyKFHTULUWXPJVKW-UHFFFAOYSA-N
MW799.04 g/mol
LogP16.37
Rot. Bonds6

About 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine

4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine (PubChem CID 130359574) has the molecular formula C56H34N2S2 and a molecular weight of 799.04 g/mol. Its IUPAC name is 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
PubChem CID130359574
Molecular FormulaC56H34N2S2
Molecular Weight799.04 g/mol
Exact Mass798.22
IUPAC Name4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C56H34N2S2/c1-2-12-38(13-3-1)56-57-50(37-23-21-36(22-24-37)45-18-10-14-35-11-4-5-15-44(35)45)34-51(58-56)43-30-41(39-25-27-54-48(32-39)46-16-6-8-19-52(46)59-54)29-42(31-43)40-26-28-55-49(33-40)47-17-7-9-20-53(47)60-55/h1-34H
InChIKeyKFHTULUWXPJVKW-UHFFFAOYSA-N
XLogP16.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.04
LogP ≤ 516.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 171584318
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171585058
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171582809
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
4-dibenzothiophen-2-yl-6-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171582700
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
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 171585581
2-dibenzofuran-2-yl-4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583292
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585529
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine (CID 130359574) is 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1.
What is the InChIKey of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
The InChIKey is KFHTULUWXPJVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2S2/c1-2-12-38(13-3-1)56-57-50(37-23-21-36(22-24-37)45-18-10-14-35-11-4-5-15-44(35)45)34-51(58-56)43-30-41(39-25-27-54-48(32-39)46-16-6-8-19-52(46)59-54)29-42(31-43)40-26-28-55-49(33-40)47-17-7-9-20-53(47)60-55/h1-34H.
What are the key properties of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine has a molecular weight of 799.04 g/mol, XLogP of 16.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 130359574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).