4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine

C44H28N2S — CID 142491221

IUPAC4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6ccccc56)cc4)c4sc5ccccc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H28N2S/c1-3-13-32(14-4-1)39-28-40(46-44(45-39)33-15-5-2-6-16-33)37-27-26-36(43-42(37)38-19-9-10-21-41(38)47-43)31-24-22-30(23-25-31)35-20-11-17-29-12-7-8-18-34(29)35/h1-28H
InChIKeyJUHJKMGHEUSEAR-UHFFFAOYSA-N
MW616.79 g/mol
LogP12.33
Rot. Bonds5

About 4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine

4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine (PubChem CID 142491221) has the molecular formula C44H28N2S and a molecular weight of 616.79 g/mol. Its IUPAC name is 4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine
PubChem CID142491221
Molecular FormulaC44H28N2S
Molecular Weight616.79 g/mol
Exact Mass616.20
IUPAC Name4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6ccccc56)cc4)c4sc5ccccc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H28N2S/c1-3-13-32(14-4-1)39-28-40(46-44(45-39)33-15-5-2-6-16-33)37-27-26-36(43-42(37)38-19-9-10-21-41(38)47-43)31-24-22-30(23-25-31)35-20-11-17-29-12-7-8-18-34(29)35/h1-28H
InChIKeyJUHJKMGHEUSEAR-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-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 160929844
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 153268121
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 130359574
4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 159653771
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328757
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 142491179
4-[2-(1-methyldibenzothiophen-4-yl)phenyl]-2,6-diphenylpyrimidine
CID 142491030

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine (CID 142491221) is 4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6ccccc56)cc4)c4sc5ccccc5c34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine?
The InChIKey is JUHJKMGHEUSEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2S/c1-3-13-32(14-4-1)39-28-40(46-44(45-39)33-15-5-2-6-16-33)37-27-26-36(43-42(37)38-19-9-10-21-41(38)47-43)31-24-22-30(23-25-31)35-20-11-17-29-12-7-8-18-34(29)35/h1-28H.
What are the key properties of 4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine?
4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine 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-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 142491221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).