4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane

C51H37N3S — CID 145088979

IUPAC4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane
SMILESCC.c1cncc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)n3)cc2)c1
InChIInChI=1S/C49H31N3S.C2H6/c1-2-7-39-28-40(24-17-32(39)6-1)33-11-18-36(19-12-33)45-30-46(52-49(51-45)38-22-15-35(16-23-38)42-8-5-27-50-31-42)37-20-13-34(14-21-37)41-25-26-48-44(29-41)43-9-3-4-10-47(43)53-48;1-2/h1-31H;1-2H3
InChIKeyZTIXFRKQJDEQHT-UHFFFAOYSA-N
MW723.95 g/mol
LogP14.42
Rot. Bonds6

About 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane

4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane (PubChem CID 145088979) has the molecular formula C51H37N3S and a molecular weight of 723.95 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane.

Molecular Properties

Compound Name4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane
PubChem CID145088979
Molecular FormulaC51H37N3S
Molecular Weight723.95 g/mol
Exact Mass723.27
IUPAC Name4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane
SMILESCC.c1cncc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)n3)cc2)c1
InChIInChI=1S/C49H31N3S.C2H6/c1-2-7-39-28-40(24-17-32(39)6-1)33-11-18-36(19-12-33)45-30-46(52-49(51-45)38-22-15-35(16-23-38)42-8-5-27-50-31-42)37-20-13-34(14-21-37)41-25-26-48-44(29-41)43-9-3-4-10-47(43)53-48;1-2/h1-31H;1-2H3
InChIKeyZTIXFRKQJDEQHT-UHFFFAOYSA-N
XLogP14.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.95
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171585774
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263335
4-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121384390
4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130263265
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263415
4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262677
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171585034
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171584707
2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155329014
4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130262033
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171583317

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane?
The IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane (CID 145088979) is 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane.
What is the SMILES notation for 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane?
The canonical SMILES for 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane is CC.c1cncc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)n3)cc2)c1.
What is the InChIKey of 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane?
The InChIKey is ZTIXFRKQJDEQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3S.C2H6/c1-2-7-39-28-40(24-17-32(39)6-1)33-11-18-36(19-12-33)45-30-46(52-49(51-45)38-22-15-35(16-23-38)42-8-5-27-50-31-42)37-20-13-34(14-21-37)41-25-26-48-44(29-41)43-9-3-4-10-47(43)53-48;1-2/h1-31H;1-2H3.
What are the key properties of 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane?
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane has a molecular weight of 723.95 g/mol, XLogP of 14.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane is sourced from PubChem (CID 145088979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).