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

C44H28N2S — CID 171583119

IUPAC4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C44H28N2S/c1-3-12-29(13-4-1)34-25-35(37-19-11-20-39-38-18-9-10-21-42(38)47-43(37)39)27-36(26-34)41-28-40(31-15-5-2-6-16-31)45-44(46-41)33-23-22-30-14-7-8-17-32(30)24-33/h1-28H
InChIKeyRIYGWDPIJGOYKN-UHFFFAOYSA-N
MW616.79 g/mol
LogP12.33
Rot. Bonds5

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

4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine (PubChem CID 171583119) has the molecular formula C44H28N2S and a molecular weight of 616.79 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
PubChem CID171583119
Molecular FormulaC44H28N2S
Molecular Weight616.79 g/mol
Exact Mass616.20
IUPAC Name4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C44H28N2S/c1-3-12-29(13-4-1)34-25-35(37-19-11-20-39-38-18-9-10-21-42(38)47-43(37)39)27-36(26-34)41-28-40(31-15-5-2-6-16-31)45-44(46-41)33-23-22-30-14-7-8-17-32(30)24-33/h1-28H
InChIKeyRIYGWDPIJGOYKN-UHFFFAOYSA-N
XLogP12.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171582844
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 171582942
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171582976
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-1-yl-2-phenylpyrimidine
CID 171582778
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 171582614
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine
CID 171583781
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 171583138
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-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine (CID 171583119) is 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine is c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)cc(-c3cccc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine?
The InChIKey is RIYGWDPIJGOYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2S/c1-3-12-29(13-4-1)34-25-35(37-19-11-20-39-38-18-9-10-21-42(38)47-43(37)39)27-36(26-34)41-28-40(31-15-5-2-6-16-31)45-44(46-41)33-23-22-30-14-7-8-17-32(30)24-33/h1-28H.
What are the key properties of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine?
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine has a molecular weight of 616.79 g/mol, XLogP of 12.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine is sourced from PubChem (CID 171583119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).