4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine

C44H28N2S — CID 171582581

IUPAC4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H28N2S/c1-3-14-30(15-4-1)40-28-41(46-44(45-40)31-16-5-2-6-17-31)34-26-32(36-21-11-18-29-13-7-8-19-35(29)36)25-33(27-34)37-22-12-23-39-38-20-9-10-24-42(38)47-43(37)39/h1-28H
InChIKeyWTAQTVGNVFEUHB-UHFFFAOYSA-N
MW616.79 g/mol
LogP12.33
Rot. Bonds5

About 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine

4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine (PubChem CID 171582581) has the molecular formula C44H28N2S and a molecular weight of 616.79 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
PubChem CID171582581
Molecular FormulaC44H28N2S
Molecular Weight616.79 g/mol
Exact Mass616.20
IUPAC Name4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H28N2S/c1-3-14-30(15-4-1)40-28-41(46-44(45-40)31-16-5-2-6-17-31)34-26-32(36-21-11-18-29-13-7-8-19-35(29)36)25-33(27-34)37-22-12-23-39-38-20-9-10-24-42(38)47-43(37)39/h1-28H
InChIKeyWTAQTVGNVFEUHB-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-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585375
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-1-yl-2-phenylpyrimidine
CID 171582778
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2,6-diphenylpyridine
CID 59133526
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585253
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171582976

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine (CID 171582581) is 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine?
The InChIKey is WTAQTVGNVFEUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2S/c1-3-14-30(15-4-1)40-28-41(46-44(45-40)31-16-5-2-6-17-31)34-26-32(36-21-11-18-29-13-7-8-19-35(29)36)25-33(27-34)37-22-12-23-39-38-20-9-10-24-42(38)47-43(37)39/h1-28H.
What are the key properties of 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine?
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-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-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine is sourced from PubChem (CID 171582581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).