4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine

C37H23N3S — CID 130263532

IUPAC4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2ccccc2-c2nc(-c3ccc4sc5ccccc5c4c3)cc(-c3cccc4ccccc34)n2)c1
InChIInChI=1S/C37H23N3S/c1-2-12-27-24(9-1)10-7-16-29(27)34-22-33(25-18-19-36-32(21-25)30-14-5-6-17-35(30)41-36)39-37(40-34)31-15-4-3-13-28(31)26-11-8-20-38-23-26/h1-23H
InChIKeyGUKJKQUNDLOJTF-UHFFFAOYSA-N
MW541.68 g/mol
LogP10.06
Rot. Bonds4

About 4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine

4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263532) has the molecular formula C37H23N3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine
PubChem CID130263532
Molecular FormulaC37H23N3S
Molecular Weight541.68 g/mol
Exact Mass541.16
IUPAC Name4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2ccccc2-c2nc(-c3ccc4sc5ccccc5c4c3)cc(-c3cccc4ccccc34)n2)c1
InChIInChI=1S/C37H23N3S/c1-2-12-27-24(9-1)10-7-16-29(27)34-22-33(25-18-19-36-32(21-25)30-14-5-6-17-35(30)41-36)39-37(40-34)31-15-4-3-13-28(31)26-11-8-20-38-23-26/h1-23H
InChIKeyGUKJKQUNDLOJTF-UHFFFAOYSA-N
XLogP10.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130262648
4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262666
4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262306
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130262835
4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263541
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171585774
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171582809
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263335
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263415
2-naphthalen-1-yl-4-(4-naphthalen-1-ylphenyl)-6-pyridin-3-ylpyrimidine
CID 155089111
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane
CID 145088979
4-(3-bromo-5-pyridin-3-ylphenyl)-6-dibenzothiophen-2-yl-2-phenylpyrimidine
CID 149414750

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine (CID 130263532) is 4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine is c1cncc(-c2ccccc2-c2nc(-c3ccc4sc5ccccc5c4c3)cc(-c3cccc4ccccc34)n2)c1.
What is the InChIKey of 4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is GUKJKQUNDLOJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3S/c1-2-12-27-24(9-1)10-7-16-29(27)34-22-33(25-18-19-36-32(21-25)30-14-5-6-17-35(30)41-36)39-37(40-34)31-15-4-3-13-28(31)26-11-8-20-38-23-26/h1-23H.
What are the key properties of 4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine?
4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 541.68 g/mol, XLogP of 10.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).